1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 403474
• 分子式: C19H23ClN2O2S2
• 平均质量: 410.98112
• 单一同位素质量: 410.08894767
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1scc(n1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O2S2/c1-14-11-25-18(21-14)26-12-17(24)22-8-6-19(13-23,7-9-22)10-15-4-2-3-5-16(15)20/h2-5,11,23H,6-10,12-13H2,1H3
• InChIKey: YFBCQOWZMRWTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: (4-(2-chlorobenzyl)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2219734
• LogD (pH = 7.4): 3.2220128
• Log P: 3.2220132
• 摩尔折射率: 108.3791 cm^3
• 极化性: 42.026714 Å^3
• 极化表面积: 53.43 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: 3.22
• LOG S: -4.43
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6