N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 620464
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H25ClN4O/c1-23-10-2-3-13(12-23)4-7-18(24)20-9-8-17-21-15-6-5-14(19)11-16(15)22-17/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ZAFHQDDQTAXCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.705504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0797372
• LogD (pH = 7.4): 0.6191321
• Log P: 2.3160925
• 摩尔折射率: 96.5423 cm^3
• 极化性: 38.7718 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6