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

• ChemBase编号: 672071
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)OCC)CCC(N(C(c2ccncc2)C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-21-16(20)19-11-7-15(8-12-19)18(3)13(2)14-5-9-17-10-6-14/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3
• InChIKey: MHQCTOWYDRRJSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9611669
• LogD (pH = 7.4): -0.49163496
• Log P: 1.3433447
• 摩尔折射率: 82.9571 cm^3
• 极化性: 32.380024 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -0.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5