N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 426376
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H35N3O2/c1-31-25-11-5-2-8-23(25)17-26(30)29(20-22-7-6-14-27-18-22)19-21-12-15-28(16-13-21)24-9-3-4-10-24/h2,5-8,11,14,18,21,24H,3-4,9-10,12-13,15-17,19-20H2,1H3
• InChIKey: FFXZOGCPAXIEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(2-methoxyphenyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08419561
• LogD (pH = 7.4): 0.9410533
• Log P: 3.4426417
• 摩尔折射率: 124.5824 cm^3
• 极化性: 48.606358 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7