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

• ChemBase编号: 724488
• 分子式: C32H47N5O2
• 平均质量: 533.74788
• 单一同位素质量: 533.37297577
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)NC2CCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CCCCCC1)Cc1ccccn1
• InChI: InChI=1S/C32H47N5O2/c1-39-31-14-7-6-13-30(31)37-22-20-36(21-23-37)29-17-19-35(25-28-12-8-9-18-33-28)24-26(29)15-16-32(38)34-27-10-4-2-3-5-11-27/h6-9,12-14,18,26-27,29H,2-5,10-11,15-17,19-25H2,1H3,(H,34,38)/t26-,29+/m0/s1
• InChIKey: QEPBYKCAQPUTFQ-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.706492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5979332
• LogD (pH = 7.4): 2.8400753
• Log P: 4.0946083
• 摩尔折射率: 158.0024 cm^3
• 极化性: 61.599426 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: 2.97
• LOG S: -5.16
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8