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

• ChemBase编号: 496840
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C)NC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-22-10-3-5-18(22)20(26)23-12-8-17(9-13-23)24-11-2-4-15(14-24)19(25)21-16-6-7-16/h3,5,10,15-17H,2,4,6-9,11-14H2,1H3,(H,21,25)
• InChIKey: DLWLJBXRKMCYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.671256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7450843
• LogD (pH = 7.4): -1.4388876
• Log P: 0.63292176
• 摩尔折射率: 102.0719 cm^3
• 极化性: 38.971447 Å^3
• 极化表面积: 57.58 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: 1
• Log P: -0.71
• LOG S: -2.52
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4