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

• ChemBase编号: 743378
• 分子式: C30H43N5O2
• 平均质量: 505.69472
• 单一同位素质量: 505.34167564
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)NC2CCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C30H43N5O2/c1-37-29-11-5-4-10-28(29)35-19-17-34(18-20-35)27-14-16-33(22-24-7-6-15-31-21-24)23-25(27)12-13-30(36)32-26-8-2-3-9-26/h4-7,10-11,15,21,25-27H,2-3,8-9,12-14,16-20,22-23H2,1H3,(H,32,36)/t25-,27+/m0/s1
• InChIKey: KBXYUPDSTSLKQB-AHKZPQOWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopentyl-3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.6912565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.961346
• LogD (pH = 7.4): 1.6168574
• Log P: 3.1239994
• 摩尔折射率: 149.3226 cm^3
• 极化性: 57.911007 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.35
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8