1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine

• ChemBase编号: 674460
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)C2(CC2)N)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-19(2,3)16-8-6-14(7-9-16)17(23)15-5-4-12-22(13-15)18(24)20(21)10-11-20/h6-9,15H,4-5,10-13,21H2,1-3H3
• InChIKey: BKPKBLUSIGFRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]cyclopropan-1-amine
• 别名: {1-[(1-aminocyclopropyl)carbonyl]piperidin-3-yl}(4-tert-butylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.4981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27362296
• LogD (pH = 7.4): 1.9641815
• Log P: 2.7149591
• 摩尔折射率: 95.5809 cm^3
• 极化性: 37.36081 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4