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

• ChemBase编号: 854687
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)CC1=CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CC1=CCCCC1
• InChI: InChI=1S/C25H37N3O/c29-25(17-21-7-2-1-3-8-21)28(20-23-9-6-14-26-18-23)19-22-12-15-27(16-13-22)24-10-4-5-11-24/h6-7,9,14,18,22,24H,1-5,8,10-13,15-17,19-20H2
• InChIKey: UGSZOLAEXRJZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13565937
• LogD (pH = 7.4): 1.1609089
• Log P: 3.6624975
• 摩尔折射率: 120.0246 cm^3
• 极化性: 46.584904 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7