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

• ChemBase编号: 819476
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(CC1CN(CCC1)C)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(CC1CCCN(C1)C)C
• InChI: InChI=1S/C17H24N2O3/c1-18-10-6-7-13(11-18)12-19(2)16(20)14-8-4-5-9-15(14)17(21)22-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: FOODZDGZCQRORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3159585
• LogD (pH = 7.4): 0.34018576
• Log P: 1.8036788
• 摩尔折射率: 87.1254 cm^3
• 极化性: 33.114082 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5