[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase编号: 598503
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)(CO)CCC2)c(nns1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1snnc1C)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-14-16(24-20-19-14)17(23)21-11-5-9-18(12-21,13-22)10-8-15-6-3-2-4-7-15/h2-4,6-7,22H,5,8-13H2,1H3
• InChIKey: MDCQDSHYOIEJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• 别名: [1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4592953
• LogD (pH = 7.4): 2.4592955
• Log P: 2.4592955
• 摩尔折射率: 95.6868 cm^3
• 极化性: 36.03183 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5