3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 415053
• 分子式: C20H29FN2O2S
• 平均质量: 380.5198632
• 单一同位素质量: 380.1933774
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2S/c21-17-5-3-16(4-6-17)15-26-13-9-20(25)22-11-7-18(8-12-22)23-10-1-2-19(24)14-23/h3-6,18-19,24H,1-2,7-15H2
• InChIKey: RPFSKKRWCRKABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1'-{3-[(4-fluorobenzyl)thio]propanoyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2391486
• LogD (pH = 7.4): 0.26339194
• Log P: 2.0408728
• 摩尔折射率: 105.1733 cm^3
• 极化性: 40.728622 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6