1-[(3,4-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 834226
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(Cc2cc(c(cc2)F)F)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: Fc1ccc(cc1F)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24F2N2O/c18-15-4-3-14(11-16(15)19)12-20-9-5-17(22,6-10-20)13-21-7-1-2-8-21/h3-4,11,22H,1-2,5-10,12-13H2
• InChIKey: IKDMCXODCWHNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3,4-difluorobenzyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0356104
• LogD (pH = 7.4): -0.8308112
• Log P: 1.8663168
• 摩尔折射率: 84.2075 cm^3
• 极化性: 32.127537 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.2
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4