N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 463477
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)CC1CNCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)CC1CNCC1
• InChI: InChI=1S/C18H27N3O/c22-18(11-15-8-10-20-12-15)21(17-6-2-1-3-7-17)14-16-5-4-9-19-13-16/h4-5,9,13,15,17,20H,1-3,6-8,10-12,14H2
• InChIKey: TWHNGJONYKRYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-3-yl)acetamide
• 别名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6642712
• LogD (pH = 7.4): -1.5005991
• Log P: 1.6486994
• 摩尔折射率: 88.0579 cm^3
• 极化性: 34.646496 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5