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

• ChemBase编号: 858416
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)OCC)CCC(NC(c2cnccc2)CC(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1cccnc1)CC(C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-23-18(22)21-10-7-16(8-11-21)20-17(12-14(2)3)15-6-5-9-19-13-15/h5-6,9,13-14,16-17,20H,4,7-8,10-12H2,1-3H3
• InChIKey: VAWDVQDRVDGDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-methyl-1-(pyridin-3-yl)butyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-methyl-1-(pyridin-3-yl)butyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-[(3-methyl-1-pyridin-3-ylbutyl)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): -0.9824171
• LogD (pH = 7.4): -0.02675544
• Log P: 2.214407
• 摩尔折射率: 91.336 cm^3
• 极化性: 36.063145 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -1.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7