1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 659947
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: c1(CN2CC(CN3CCCCC3)(CC2)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)(O)CN1CCCCC1)F
• InChI: InChI=1S/C18H27FN2O2/c1-23-17-6-5-16(19)11-15(17)12-21-10-7-18(22,14-21)13-20-8-3-2-4-9-20/h5-6,11,22H,2-4,7-10,12-14H2,1H3
• InChIKey: JTWOBVUACNBLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(5-fluoro-2-methoxybenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.242248
• LogD (pH = 7.4): -0.42339882
• Log P: 1.9505525
• 摩尔折射率: 90.1899 cm^3
• 极化性: 34.96951 Å^3
• 极化表面积: 35.94 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: 2.48
• LOG S: -2.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5