methyl 3-(cyclobutylmethoxy)-5-[4-(methylamino)piperidine-1-carbonyl]benzoate

• ChemBase编号: 672155
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H28N2O4/c1-21-17-6-8-22(9-7-17)19(23)15-10-16(20(24)25-2)12-18(11-15)26-13-14-4-3-5-14/h10-12,14,17,21H,3-9,13H2,1-2H3
• InChIKey: GNTSQHZZCJHFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[4-(methylamino)piperidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[4-(methylamino)piperidine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[4-(methylamino)-1-piperidinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2461908
• LogD (pH = 7.4): -0.804841
• Log P: 1.9859481
• 摩尔折射率: 100.1177 cm^3
• 极化性: 38.593513 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7