1-[(3-chloro-4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 758528
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(Cc2cc(c(cc2)F)Cl)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: Fc1ccc(cc1Cl)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24ClFN2O/c18-15-11-14(3-4-16(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: HWYHLFSXUVLXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3-chloro-4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3-chloro-4-fluorobenzyl)-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): -2.4619923
• LogD (pH = 7.4): -0.3425033
• Log P: 2.3276596
• 摩尔折射率: 88.7959 cm^3
• 极化性: 34.35378 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: 2.79
• LOG S: -2.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4