2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 818910
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1CCC(CC1)c1ccccc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-16-24-20-8-7-19(15-21(20)25-16)22(27)23-11-14-26-12-9-18(10-13-26)17-5-3-2-4-6-17/h2-8,15,18H,9-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KQTMNLOFRRJZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.073311605
• LogD (pH = 7.4): 1.950792
• Log P: 2.746719
• 摩尔折射率: 108.189 cm^3
• 极化性: 42.479225 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: 2.17
• LOG S: -3.7
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5