N-cyclopropyl-1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 326851
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccnn1C)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c1-22-17(6-9-20-22)19(26)23-11-7-16(8-12-23)24-10-2-3-14(13-24)18(25)21-15-4-5-15/h6,9,14-16H,2-5,7-8,10-13H2,1H3,(H,21,25)
• InChIKey: DEQCPZOZXWVQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.624044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.611015
• LogD (pH = 7.4): -2.2779953
• Log P: -0.24277836
• 摩尔折射率: 111.3198 cm^3
• 极化性: 38.093155 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.78
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4