methyl 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)benzoate

• ChemBase编号: 460872
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H32N2O5/c1-26(15-13-18-11-12-22(30-2)23(16-18)31-3)19-8-7-14-27(17-19)24(28)20-9-5-6-10-21(20)25(29)32-4/h5-6,9-12,16,19H,7-8,13-15,17H2,1-4H3
• InChIKey: IXFUYBKOMLQAFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30887574
• LogD (pH = 7.4): 1.9458616
• Log P: 3.456716
• 摩尔折射率: 124.4794 cm^3
• 极化性: 47.669983 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.44
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6