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

• ChemBase编号: 685732
• 分子式: C32H41N5O2
• 平均质量: 527.70024
• 单一同位素质量: 527.32602558
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)Nc2cc(ccc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1cccc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C32H41N5O2/c1-25-7-5-9-28(21-25)34-32(38)13-12-27-24-35(23-26-8-6-15-33-22-26)16-14-29(27)36-17-19-37(20-18-36)30-10-3-4-11-31(30)39-2/h3-11,15,21-22,27,29H,12-14,16-20,23-24H2,1-2H3,(H,34,38)/t27-,29+/m0/s1
• InChIKey: LXHMXZYTIQEBCA-LMSSTIIKSA-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-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21494249
• LogD (pH = 7.4): 2.7931454
• Log P: 4.3002872
• 摩尔折射率: 159.509 cm^3
• 极化性: 60.790676 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: 3.12
• LOG S: -5.37
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8