4-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 714586
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C25H37N3O3/c1-25(2,3)21-10-8-18(9-11-21)22(29)20-7-6-14-28(17-20)23(30)19-12-15-27(16-13-19)24(31)26(4)5/h8-11,19-20H,6-7,12-17H2,1-5H3
• InChIKey: YKSGZJMQJBTVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(4-tert-butylbenzoyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.498854
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7727032
• LogD (pH = 7.4): 2.772704
• Log P: 2.772704
• 摩尔折射率: 123.4378 cm^3
• 极化性: 47.386692 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 3.07
• LOG S: -4.76
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4