[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 510399
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1nc2c(n1C)cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H32N4/c1-26-15-12-21(13-16-26)18-28(17-14-20-8-4-3-5-9-20)19-24-25-22-10-6-7-11-23(22)27(24)2/h3-11,21H,12-19H2,1-2H3
• InChIKey: CUPYZTMSPQQDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1356719
• LogD (pH = 7.4): 1.0118283
• Log P: 3.9982846
• 摩尔折射率: 117.3716 cm^3
• 极化性: 46.77873 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 4.19
• LOG S: -3.31
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7