1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 327196
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-16-22-19-6-2-3-7-20(19)25(16)14-21(27)24-12-17(10-18(13-24)15-26)11-23-8-4-5-9-23/h2-3,6-7,17-18,26H,4-5,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: TWFGGNWDOALZGE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: [(3R*,5R*)-1-[(2-methyl-1H-benzimidazol-1-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4054697
• LogD (pH = 7.4): -1.5391817
• Log P: 0.62924963
• 摩尔折射率: 106.0189 cm^3
• 极化性: 42.24534 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.69
• LOG S: -3.98
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5