ethyl 4-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 581441
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)OCC)CCC(NC(c2cc(c(cc2)C)C)c2cnccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-4-27-22(26)25-12-9-20(10-13-25)24-21(19-6-5-11-23-15-19)18-8-7-16(2)17(3)14-18/h5-8,11,14-15,20-21,24H,4,9-10,12-13H2,1-3H3
• InChIKey: UHFXKAATVRAQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34583205
• LogD (pH = 7.4): 1.8615667
• Log P: 3.3548048
• 摩尔折射率: 107.6088 cm^3
• 极化性: 41.820545 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6