ethyl 4-{[1-(pyrrolidine-1-carbonyl)azepan-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 572873
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C(=O)(N1CC(NC2CCN(C(=O)OCC)CC2)CCCC1)N1CCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H34N4O3/c1-2-26-19(25)22-13-8-16(9-14-22)20-17-7-3-4-12-23(15-17)18(24)21-10-5-6-11-21/h16-17,20H,2-15H2,1H3
• InChIKey: ZQDJZQLUIKLRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(pyrrolidine-1-carbonyl)azepan-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(pyrrolidine-1-carbonyl)azepan-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(pyrrolidin-1-ylcarbonyl)azepan-3-yl]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): -2.5030305
• LogD (pH = 7.4): -1.7487468
• Log P: 0.7121972
• 摩尔折射率: 100.9015 cm^3
• 极化性: 39.33313 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4