1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 419157
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3n[nH]c(c3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C20H31N5O2/c1-14-11-17(23-22-14)12-21-19(26)16-3-2-8-25(13-16)18-6-9-24(10-7-18)20(27)15-4-5-15/h11,15-16,18H,2-10,12-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: JVTGZTXCYUSDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1974943
• LogD (pH = 7.4): -1.886857
• Log P: 0.17910804
• 摩尔折射率: 104.9839 cm^3
• 极化性: 40.134205 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.31
• LOG S: -3.5
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5