N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 398394
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C18H26N4O2/c1-22-10-4-3-5-13(22)6-9-18(23)19-12-17-20-15-8-7-14(24-2)11-16(15)21-17/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: XAWBRIKILQVIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.419677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1566863
• LogD (pH = 7.4): -0.6672508
• Log P: 1.3070506
• 摩尔折射率: 93.3715 cm^3
• 极化性: 37.581886 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.41
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6