ethyl 4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 389657
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C(=O)OCC)CCC(NC(Cn2cncc2)C(C)(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H30N4O2/c1-5-23-16(22)21-9-6-14(7-10-21)19-15(17(2,3)4)12-20-11-8-18-13-20/h8,11,13-15,19H,5-7,9-10,12H2,1-4H3
• InChIKey: LNKCMEQKRGDGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]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): -2.0867722
• LogD (pH = 7.4): -1.1807388
• Log P: 1.6259191
• 摩尔折射率: 90.5409 cm^3
• 极化性: 35.545856 Å^3
• 极化表面积: 59.39 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: 1.99
• LOG S: -2.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7