(3R,4R)-4-cyclobutyl-3-methyl-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 497911
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-11(2)15-18-14(10-22-15)16(20)19-8-7-17(21,12(3)9-19)13-5-4-6-13/h10-13,21H,4-9H2,1-3H3/t12-,17+/m1/s1
• InChIKey: DPRISDPROINSNV-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(2-isopropyl-1,3-thiazole-4-carbonyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6287642
• LogD (pH = 7.4): 2.6287658
• Log P: 2.628766
• 摩尔折射率: 87.9816 cm^3
• 极化性: 33.99477 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.02
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3