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

• ChemBase编号: 719159
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c2c([nH]c1COCC(=O)NCC1CN(CCC1)C)cccc2C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-3-7-15-18(13)21-16(20-15)11-24-12-17(23)19-9-14-6-4-8-22(2)10-14/h3,5,7,14H,4,6,8-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: JDPBQVFPZKQTEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1613605
• LogD (pH = 7.4): -0.40175283
• Log P: 1.1455489
• 摩尔折射率: 93.8776 cm^3
• 极化性: 37.520706 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: 1.95
• LOG S: -3.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6