N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 599197
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H30N4O/c31-26(21-14-16-30(17-15-21)18-19-6-2-1-3-7-19)27-22-12-10-20(11-13-22)25-28-23-8-4-5-9-24(23)29-25/h1-2,4-5,8-13,19,21H,3,6-7,14-18H2,(H,27,31)(H,28,29)
• InChIKey: MLBCRRGJFPBSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(3-cyclohexen-1-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.536075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1383905
• LogD (pH = 7.4): 2.1220183
• Log P: 4.6104774
• 摩尔折射率: 137.521 cm^3
• 极化性: 49.955593 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.9
• LOG S: -6.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5