3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one

• ChemBase编号: 630561
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c2c([nH]c1CCC(=O)N1CC(CN(C)C)(O)CCC1)ccc(c2C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-6-7-16-19(15(14)2)22-17(21-16)8-9-18(25)24-11-5-10-20(26,13-24)12-23(3)4/h6-7,26H,5,8-13H2,1-4H3,(H,21,22)
• InChIKey: IMJRCOFDOSMSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 12.584078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.262065
• LogD (pH = 7.4): -0.029349815
• Log P: 1.5925596
• 摩尔折射率: 103.4127 cm^3
• 极化性: 41.055725 Å^3
• 极化表面积: 72.46 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: 1.76
• LOG S: -3.32
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5