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

• ChemBase编号: 318126
• 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)[nH]nc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c1-13-11-17(22-21-13)19(26)23-9-6-16(7-10-23)24-8-2-3-14(12-24)18(25)20-15-4-5-15/h11,14-16H,2-10,12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: WTOKYDZOLZVHKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.028276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.604124
• LogD (pH = 7.4): -2.2745676
• Log P: -0.72573304
• 摩尔折射率: 100.6953 cm^3
• 极化性: 38.09367 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.97
• LOG S: -2.3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4