2-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 722236
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H29N5O2/c1-14-4-2-6-17-19(14)24-20(23-17)15-7-10-26(11-8-15)21(28)16-5-3-9-25(12-16)13-18(22)27/h2,4,6,15-16H,3,5,7-13H2,1H3,(H2,22,27)(H,23,24)
• InChIKey: LCZWRYUUUJDDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.265078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.43864
• LogD (pH = 7.4): 0.553097
• Log P: 0.92308426
• 摩尔折射率: 107.927 cm^3
• 极化性: 42.83196 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.19
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4