N-cyclopropyl-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 526912
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(cn(nc1)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)C)NC1CC1
• InChI: InChI=1S/C19H31N5O/c1-22-12-15(11-20-22)13-23-9-6-18(7-10-23)24-8-2-3-16(14-24)19(25)21-17-4-5-17/h11-12,16-18H,2-10,13-14H2,1H3,(H,21,25)
• InChIKey: MVAPLNVJSJXAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9827938
• LogD (pH = 7.4): -2.1302063
• Log P: 0.48062485
• 摩尔折射率: 111.1132 cm^3
• 极化性: 38.59246 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.0
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5