methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 518916
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H29N5/c1-16-4-6-18-19(12-16)26-21(25-18)14-27(3)15-22(8-10-23-11-9-22)20-7-5-17(2)13-24-20/h4-7,12-13,23H,8-11,14-15H2,1-3H3,(H,25,26)
• InChIKey: PGBXFUATMZHNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.757994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3768167
• LogD (pH = 7.4): 0.078213796
• Log P: 2.985674
• 摩尔折射率: 109.8592 cm^3
• 极化性: 43.909706 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.14
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5