1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 521965
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27FN2O2/c1-23-16-5-4-15(17(19)12-16)13-20-10-6-18(22,7-11-20)14-21-8-2-3-9-21/h4-5,12,22H,2-3,6-11,13-14H2,1H3
• InChIKey: WEZQZHUWNOWDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(2-fluoro-4-methoxybenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.29
• 极化表面积: 35.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.330435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4646344
• LogD (pH = 7.4): -1.1692568
• Log P: 1.5659436
• 摩尔折射率: 90.4543 cm^3
• 极化性: 34.96931 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5