1-(4-fluoro-3-methylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 646507
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25FN2O2/c1-14-11-15(5-6-16(14)19)17(22)21-10-4-7-18(23,13-21)12-20-8-2-3-9-20/h5-6,11,23H,2-4,7-10,12-13H2,1H3
• InChIKey: CCUWZPQYOMDWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(4-fluoro-3-methylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2789301
• LogD (pH = 7.4): 0.14058572
• Log P: 2.0510347
• 摩尔折射率: 89.1406 cm^3
• 极化性: 33.70176 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3