N,N-dimethyl-4-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 535796
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C27H33N3O3/c1-28(2)27(33)29-17-14-23(15-18-29)26(32)30-16-6-9-24(19-30)25(31)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,23-24H,6,9,14-19H2,1-2H3
• InChIKey: VFCMRNPRYQRYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.387278
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8748722
• LogD (pH = 7.4): 2.8748732
• Log P: 2.8748732
• 摩尔折射率: 129.9081 cm^3
• 极化性: 51.05139 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: 3.13
• LOG S: -5.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4