N-cyclopropyl-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 462120
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]ccc1)NC1CC1
• InChI: InChI=1S/C19H28N4O2/c24-18(21-15-5-6-15)14-3-2-10-23(13-14)16-7-11-22(12-8-16)19(25)17-4-1-9-20-17/h1,4,9,14-16,20H,2-3,5-8,10-13H2,(H,21,24)
• InChIKey: MHZQHFDFAPYVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(1H-pyrrol-2-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9695723
• LogD (pH = 7.4): -1.6657076
• Log P: 0.4092457
• 摩尔折射率: 97.1752 cm^3
• 极化性: 37.213036 Å^3
• 极化表面积: 68.44 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: 2
• Log P: -1.17
• LOG S: -2.02
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4