N-cyclopentyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 579706
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-15-5-4-8-18-21(15)25-22(24-18)16-11-13-26(14-12-16)20(28)10-9-19(27)23-17-6-2-3-7-17/h4-5,8,16-17H,2-3,6-7,9-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: RBDHVRLMBKTASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 12.264908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8503618
• LogD (pH = 7.4): 2.1985855
• Log P: 2.2058084
• 摩尔折射率: 108.4733 cm^3
• 极化性: 43.148083 Å^3
• 极化表面积: 78.09 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: 2.42
• LOG S: -4.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5