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

• ChemBase编号: 677248
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O/c25-19(22-14-20(8-9-20)15-24-12-2-11-23-24)17-6-4-16(5-7-17)18-3-1-10-21-13-18/h2,4-7,11-12,18,21H,1,3,8-10,13-15H2,(H,22,25)
• InChIKey: YUZMPJCHOKSEMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.190449
• LogD (pH = 7.4): -0.47900563
• Log P: 2.0280707
• 摩尔折射率: 110.192 cm^3
• 极化性: 37.966885 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6