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

• ChemBase编号: 730616
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)OC
• Canonical SMILES: COC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-25-20(24)23(14-17-7-5-11-21-13-17)16-18-8-6-12-22(15-18)19-9-3-2-4-10-19/h5,7,11,13,18-19H,2-4,6,8-10,12,14-16H2,1H3
• InChIKey: XBONGDYOTLZCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate
• IUPAC传统名: methyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate
• 别名: methyl [(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): -0.6424163
• LogD (pH = 7.4): 0.41716588
• Log P: 2.8713899
• 摩尔折射率: 99.5231 cm^3
• 极化性: 39.018314 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.44
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6