N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 562747
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(NCc1nc2c([nH]1)cccc2C)CCC1CCCCN1C
• InChI: InChI=1S/C18H26N4O/c1-13-6-5-8-15-18(13)21-16(20-15)12-19-17(23)10-9-14-7-3-4-11-22(14)2/h5-6,8,14H,3-4,7,9-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: MIZDLKUXCILAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.986134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5010661
• LogD (pH = 7.4): 0.0035276383
• Log P: 2.1180124
• 摩尔折射率: 91.9495 cm^3
• 极化性: 36.845776 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: 2.16
• LOG S: -3.34
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5