N-[2-(3-methoxyphenyl)-1-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 315416
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2c(OC)cccc2)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C28H36N2O4/c1-29(28(32)22-11-12-22)25(18-20-7-6-9-24(17-20)33-2)21-13-15-30(16-14-21)27(31)19-23-8-4-5-10-26(23)34-3/h4-10,17,21-22,25H,11-16,18-19H2,1-3H3
• InChIKey: DCJIXDQOPSONGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-methoxyphenyl)acetyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5030594
• LogD (pH = 7.4): 3.5030599
• Log P: 3.5030599
• 摩尔折射率: 132.8849 cm^3
• 极化性: 51.69536 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.24
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7