ethyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate

• ChemBase编号: 691319
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)OCC
• Canonical SMILES: CCOC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-2-26-21(25)24(15-18-8-6-12-22-14-18)17-19-9-7-13-23(16-19)20-10-4-3-5-11-20/h6,8,12,14,19-20H,2-5,7,9-11,13,15-17H2,1H3
• InChIKey: HLPJYWSHHXDKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate
• IUPAC传统名: ethyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate
• 别名: ethyl [(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28560832
• LogD (pH = 7.4): 0.7739738
• Log P: 3.2281978
• 摩尔折射率: 104.2717 cm^3
• 极化性: 40.860584 Å^3
• 极化表面积: 45.67 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: 4.08
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7