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

• ChemBase编号: 425831
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)C)NC1CC1
• InChI: InChI=1S/C20H33N5O/c1-15-17(12-23(2)22-15)13-24-10-7-19(8-11-24)25-9-3-4-16(14-25)20(26)21-18-5-6-18/h12,16,18-19H,3-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: HENWKIVTEDODGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.021276
• LogD (pH = 7.4): -2.0236902
• Log P: 0.61199504
• 摩尔折射率: 115.7047 cm^3
• 极化性: 40.35352 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5