(3S,4R)-4-(3-methylthiophen-2-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)piperidin-3-ol

• ChemBase编号: 684966
• 分子式: C18H22N2O2S2
• 平均质量: 362.50948
• 单一同位素质量: 362.11226995
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H22N2O2S2/c1-11-7-9-23-16(11)12-6-8-20(10-14(12)21)18(22)17-19-13-4-2-3-5-15(13)24-17/h7,9,12,14,21H,2-6,8,10H2,1H3/t12-,14-/m1/s1
• InChIKey: QZHCAMPXSYOODF-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4667265
• LogD (pH = 7.4): 3.4667275
• Log P: 3.4667275
• 摩尔折射率: 96.6683 cm^3
• 极化性: 36.589302 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2