2-(azepan-1-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 531502
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)CN1CCCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CN1CCCCCC1
• InChI: InChI=1S/C26H42N4O/c31-26(22-28-15-6-1-2-7-16-28)30(19-23-10-8-14-27-18-23)21-24-11-9-17-29(20-24)25-12-4-3-5-13-25/h8,10,14,18,24-25H,1-7,9,11-13,15-17,19-22H2
• InChIKey: VRMBMOGMEKXZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(1-azepanyl)-N-[(1-cyclohexyl-3-piperidinyl)methyl]-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): -2.6023514
• LogD (pH = 7.4): 0.10014093
• Log P: 3.4385319
• 摩尔折射率: 128.0715 cm^3
• 极化性: 50.191254 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.27
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7