2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]butanamide

• ChemBase编号: 764432
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCN1CCC(CC1)O)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C20H30N4O2/c1-3-17(20(26)21-11-14-23-12-9-15(25)10-13-23)24-18-8-6-5-7-16(18)22-19(24)4-2/h5-8,15,17,25H,3-4,9-14H2,1-2H3,(H,21,26)
• InChIKey: JKAAKGUYGNQBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[2-(4-hydroxy-1-piperidinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.032779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0767848
• LogD (pH = 7.4): 1.149468
• Log P: 1.6294881
• 摩尔折射率: 102.4976 cm^3
• 极化性: 41.133602 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.18
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7