ethyl 4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 862991
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)OCC)CCC(NC(Cc2ncccc2C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-22-17(21)20-10-7-15(8-11-20)19-14(3)12-16-13(2)6-5-9-18-16/h5-6,9,14-15,19H,4,7-8,10-12H2,1-3H3
• InChIKey: ZVJVFDBYYNMTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(3-methylpyridin-2-yl)propan-2-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-methyl-2-(3-methylpyridin-2-yl)ethyl]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): -1.4556589
• LogD (pH = 7.4): -0.70807374
• Log P: 1.7922028
• 摩尔折射率: 86.8808 cm^3
• 极化性: 34.071804 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: 1.68
• LOG S: -0.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6