1-{1-[(3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 576943
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)CC1(O)CNCC1)cccc2
• InChI: InChI=1S/C17H24N4O2/c22-16-19-14-3-1-2-4-15(14)21(16)13-5-9-20(10-6-13)12-17(23)7-8-18-11-17/h1-4,13,18,23H,5-12H2,(H,19,22)
• InChIKey: WUDVLQGDXUIFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[(3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.869005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4460993
• LogD (pH = 7.4): -2.9877129
• Log P: 0.034680028
• 摩尔折射率: 90.0347 cm^3
• 极化性: 34.39269 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.87
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3