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

• ChemBase编号: 391080
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCn1ccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-15-18-7-12-20(15)11-5-16(22)21-10-4-6-17(23,14-21)13-19-8-2-3-9-19/h7,12,23H,2-6,8-11,13-14H2,1H3
• InChIKey: ADTNSHVSZBGJKK-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-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-[3-(2-methyl-1H-imidazol-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): -4.6664557
• LogD (pH = 7.4): -2.4873466
• Log P: -0.31940463
• 摩尔折射率: 89.703 cm^3
• 极化性: 34.752533 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: 0.2
• LOG S: -3.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5