methyl 3-{methyl[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl}benzoate

• ChemBase编号: 714006
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1cc(C(=O)OC)ccc1)N(CCN1CCC(CC1)C)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(CCN1CCC(CC1)C)C
• InChI: InChI=1S/C18H26N2O3/c1-14-7-9-20(10-8-14)12-11-19(2)17(21)15-5-4-6-16(13-15)18(22)23-3/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: RPNOGUSEJNNGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{methyl[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{methyl[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl}benzoate
• 别名: methyl 3-({methyl[2-(4-methyl-1-piperidinyl)ethyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4233411
• LogD (pH = 7.4): 1.332082
• Log P: 2.430745
• 摩尔折射率: 91.6648 cm^3
• 极化性: 34.950787 Å^3
• 极化表面积: 49.85 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: 3.07
• LOG S: -2.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5