1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 568457
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H30N4O2/c1-17-22-18-7-2-3-8-19(18)25(17)14-9-20(26)24-13-6-10-21(27,16-24)15-23-11-4-5-12-23/h2-3,7-8,27H,4-6,9-16H2,1H3
• InChIKey: BEXIEHVWIIGYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: 1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9307034
• LogD (pH = 7.4): -0.86255276
• Log P: 1.0853236
• 摩尔折射率: 105.6587 cm^3
• 极化性: 42.245674 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: 2.32
• LOG S: -3.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5