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

• ChemBase编号: 543034
• 分子式: C22H35N3O5
• 平均质量: 421.5304
• 单一同位素质量: 421.25767124
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H35N3O5/c1-5-30-21(26)10-12-23-22(27)25-13-6-7-18(16-25)24(2)14-11-17-8-9-19(28-3)20(15-17)29-4/h8-9,15,18H,5-7,10-14,16H2,1-4H3,(H,23,27)
• InChIKey: XSNOTOQJVOBXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.7068932
• 摩尔折射率: 115.6587 cm^3
• 极化性: 44.99965 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.256181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4400975
• LogD (pH = 7.4): 0.19750205

Provided by Chembridge

• Log P: 3.38
• LOG S: -4.13
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1