N-cyclopropyl-3-(piperidin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 675029
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(C2CNCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C22H30N4O/c1-15-21(16(2)25(3)24-15)14-26(20-9-10-20)22(27)18-7-4-6-17(12-18)19-8-5-11-23-13-19/h4,6-7,12,19-20,23H,5,8-11,13-14H2,1-3H3
• InChIKey: ADZICHFKPMVTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(piperidin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-(piperidin-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-3-piperidin-3-yl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8150214
• LogD (pH = 7.4): -0.06927148
• Log P: 2.4030862
• 摩尔折射率: 120.7422 cm^3
• 极化性: 41.407303 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5