4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 392588
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)Nc1ccccc1
• InChI: InChI=1S/C22H32N4O3/c27-21(24-13-15-29-16-14-24)18-5-4-10-26(17-18)20-8-11-25(12-9-20)22(28)23-19-6-2-1-3-7-19/h1-3,6-7,18,20H,4-5,8-17H2,(H,23,28)
• InChIKey: UQDLMMBCKUWRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(morpholine-4-carbonyl)piperidin-1-yl]-N-phenylpiperidine-1-carboxamide
• 别名: 3-(morpholin-4-ylcarbonyl)-N-phenyl-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.37364
• LogD (pH = 7.4): -1.0621371
• Log P: 1.0024961
• 摩尔折射率: 113.7602 cm^3
• 极化性: 43.375282 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3