3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 761938
• 分子式: C34H43N5O2
• 平均质量: 553.73752
• 单一同位素质量: 553.34167564
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2cnccc2)Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C34H43N5O2/c1-41-33-11-5-4-10-32(33)38-21-19-37(20-22-38)31-15-17-36(24-27-7-6-16-35-23-27)25-30(31)12-13-34(40)39-18-14-28-8-2-3-9-29(28)26-39/h2-11,16,23,30-31H,12-15,17-22,24-26H2,1H3/t30-,31+/m0/s1
• InChIKey: GWPIAHMCRBRDSD-IOWSJCHKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 2-{3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.32800993
• LogD (pH = 7.4): 2.2501934
• Log P: 3.7573352
• 摩尔折射率: 165.7283 cm^3
• 极化性: 63.830116 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.07
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7