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

• ChemBase编号: 619941
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(n1)C)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c1-22-10-8-17(21-22)19(26)23-11-6-16(7-12-23)24-9-2-3-14(13-24)18(25)20-15-4-5-15/h8,10,14-16H,2-7,9,11-13H2,1H3,(H,20,25)
• InChIKey: OZSFUFWLEHYMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1239064
• LogD (pH = 7.4): -1.7397277
• Log P: 0.22307085
• 摩尔折射率: 111.0703 cm^3
• 极化性: 38.095596 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