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

• ChemBase编号: 738356
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H24FN3OS/c20-18-5-3-16(4-6-18)14-25-11-7-19(24)23-9-1-2-17(13-23)12-22-10-8-21-15-22/h3-6,8,10,15,17H,1-2,7,9,11-14H2
• InChIKey: JCCCSIYRHCYAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[(4-fluorobenzyl)thio]propanoyl}-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 38.13 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1232607
• LogD (pH = 7.4): 2.5874722
• Log P: 2.6558502
• 摩尔折射率: 100.3104 cm^3
• 极化性: 38.351852 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7