N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide

• ChemBase编号: 753132
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H28N4O/c1-16-23-10-11-25(16)15-21(7-8-21)14-24-20(26)18-5-2-4-17(12-18)19-6-3-9-22-13-19/h2,4-5,10-12,19,22H,3,6-9,13-15H2,1H3,(H,24,26)
• InChIKey: SOKQJHBGFUVPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.005976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4000256
• LogD (pH = 7.4): -0.88887894
• Log P: 1.8284814
• 摩尔折射率: 103.5808 cm^3
• 极化性: 39.737442 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: 1.51
• LOG S: -3.06
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6