3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 397992
• 分子式: C30H43N5O3
• 平均质量: 521.69412
• 单一同位素质量: 521.33659026
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)NCC2OCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCC1CCCO1)Cc1cccnc1
• InChI: InChI=1S/C30H43N5O3/c1-37-29-9-3-2-8-28(29)35-17-15-34(16-18-35)27-12-14-33(22-24-6-4-13-31-20-24)23-25(27)10-11-30(36)32-21-26-7-5-19-38-26/h2-4,6,8-9,13,20,25-27H,5,7,10-12,14-19,21-23H2,1H3,(H,32,36)/t25-,26?,27+/m0/s1
• InChIKey: XFZWFTUMPODPSP-DRXLFZDCSA-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]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.626801
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8974586
• LogD (pH = 7.4): 0.6807446
• Log P: 2.1878865
• 摩尔折射率: 151.1641 cm^3
• 极化性: 58.59667 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.5
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 9