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

• ChemBase编号: 494042
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-20(23-15-21(8-9-21)16-25-12-2-11-24-25)19-6-4-17(5-7-19)13-18-3-1-10-22-14-18/h2,4-7,11-12,18,22H,1,3,8-10,13-16H2,(H,23,26)
• InChIKey: ODVYVUSBNFXIBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75443065
• LogD (pH = 7.4): -0.18921797
• Log P: 2.4726393
• 摩尔折射率: 114.793 cm^3
• 极化性: 39.81115 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7