N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide

• ChemBase编号: 331183
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(C(=O)NCC2CN(C3CCCCC3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-25-19-12-6-11-18(20(19)26-2)21(24)22-14-16-8-7-13-23(15-16)17-9-4-3-5-10-17/h6,11-12,16-17H,3-5,7-10,13-15H2,1-2H3,(H,22,24)
• InChIKey: MNAVCEKGMZSNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40600902
• LogD (pH = 7.4): 0.4420998
• Log P: 3.060454
• 摩尔折射率: 104.144 cm^3
• 极化性: 40.365562 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.12
• LOG S: -4.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4