N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 476764
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(NC1CCN(CC(=O)NC2CC2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C20H25N5O2/c26-19(23-17-4-5-17)13-25-8-6-18(7-9-25)24-20(27)15-3-1-2-14(10-15)16-11-21-22-12-16/h1-3,10-12,17-18H,4-9,13H2,(H,21,22)(H,23,26)(H,24,27)
• InChIKey: SCCDJBWRECWQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.358184
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2768968
• LogD (pH = 7.4): 0.18885307
• Log P: 0.38605896
• 摩尔折射率: 104.3225 cm^3
• 极化性: 40.607796 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6