3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

• ChemBase编号: 512358
• 分子式: C18H27FN2O2S
• 平均质量: 354.4825832
• 单一同位素质量: 354.17772733
• SMILES: N1(CCC(CC1)CO)CCNC(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2S/c19-17-3-1-16(2-4-17)14-24-12-7-18(23)20-8-11-21-9-5-15(13-22)6-10-21/h1-4,15,22H,5-14H2,(H,20,23)
• InChIKey: MJEQUTPSITWBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.023901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73799235
• LogD (pH = 7.4): 1.0334603
• Log P: 1.812233
• 摩尔折射率: 97.8834 cm^3
• 极化性: 37.775967 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9