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

• ChemBase编号: 327268
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(C(=O)OC)ccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-22-11-8-18(9-12-22)23-10-4-7-17(14-23)21-19(24)15-5-3-6-16(13-15)20(25)26-2/h3,5-6,13,17-18H,4,7-12,14H2,1-2H3,(H,21,24)
• InChIKey: LCIOKALKJQPYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-{[(1'-methyl-1,4'-bipiperidin-3-yl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.340103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1035368
• LogD (pH = 7.4): -0.44665596
• Log P: 1.5620543
• 摩尔折射率: 102.7398 cm^3
• 极化性: 39.432987 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4