4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 452042
• 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)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)C
• InChI: InChI=1S/C27H33N3O3/c1-28(2)27(33)29-15-12-20(13-16-29)26(32)30-14-4-6-21(17-30)25(31)23-11-10-19-9-8-18-5-3-7-22(23)24(18)19/h3,5,7,10-11,20-21H,4,6,8-9,12-17H2,1-2H3
• InChIKey: RRUZVLQIPSVKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.310593
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7802405
• LogD (pH = 7.4): 2.7802413
• Log P: 2.7802413
• 摩尔折射率: 129.5023 cm^3
• 极化性: 50.40265 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.74
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3