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

• ChemBase编号: 774407
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: C1(CN(Cc2cc(c(cc2)F)Cl)CC1)(CN1CCCCC1)O
• Canonical SMILES: Fc1ccc(cc1Cl)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C17H24ClFN2O/c18-15-10-14(4-5-16(15)19)11-21-9-6-17(22,13-21)12-20-7-2-1-3-8-20/h4-5,10,22H,1-3,6-9,11-13H2
• InChIKey: MMVCNOOZUTZSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(3-chloro-4-fluorobenzyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2862734
• LogD (pH = 7.4): 0.3107846
• Log P: 2.7122684
• 摩尔折射率: 88.5315 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: 3.2
• LOG S: -3.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4