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

• ChemBase编号: 484801
• 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(c2nccc(c2)C)CC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1nccc(c1)C)CC
• InChI: InChI=1S/C17H27N3O2/c1-4-15(16-12-13(3)6-9-18-16)19-14-7-10-20(11-8-14)17(21)22-5-2/h6,9,12,14-15,19H,4-5,7-8,10-11H2,1-3H3
• InChIKey: AUKFLDVYHMIPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(4-methylpyridin-2-yl)propyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(4-methylpyridin-2-yl)propyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4-methylpyridin-2-yl)propyl]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): -0.7623023
• LogD (pH = 7.4): 0.7701718
• Log P: 2.2299018
• 摩尔折射率: 86.7805 cm^3
• 极化性: 34.14416 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: 2.19
• LOG S: -0.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6