3-(3,3-diphenylpiperidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 553030
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C24H29N3O2/c25-23(29)26-15-7-9-19(17-26)22(28)27-16-8-14-24(18-27,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,10-13,19H,7-9,14-18H2,(H2,25,29)
• InChIKey: KLZARMFGTHLDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3-diphenylpiperidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3,3-diphenylpiperidine-1-carbonyl)piperidine-1-carboxamide
• 别名: 3-[(3,3-diphenylpiperidin-1-yl)carbonyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.687898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.813893
• LogD (pH = 7.4): 2.8138936
• Log P: 2.8138936
• 摩尔折射率: 124.4756 cm^3
• 极化性: 44.11457 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.82
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3