(3R,4R)-4-cyclopropyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 776466
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: CCc1nc(sc1CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)C
• InChI: InChI=1S/C16H26N2OS/c1-4-14-15(20-12(3)17-14)10-18-8-7-16(19,11(2)9-18)13-5-6-13/h11,13,19H,4-10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: IPFGJTXTXXZGAU-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0090324
• LogD (pH = 7.4): 0.6098962
• Log P: 2.1625748
• 摩尔折射率: 83.2246 cm^3
• 极化性: 32.563465 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.2
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4