(3R,4R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 588682
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: [C@]1([C@@H](CN(Cc2nc(cs2)C)CC1)C)(C1CCOCC1)O
• Canonical SMILES: Cc1csc(n1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H26N2O2S/c1-12-9-18(10-15-17-13(2)11-21-15)6-5-16(12,19)14-3-7-20-8-4-14/h11-12,14,19H,3-10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: RSCSXZYSSJZFNM-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2450584
• LogD (pH = 7.4): 0.45563453
• Log P: 0.9209107
• 摩尔折射率: 85.0514 cm^3
• 极化性: 33.350437 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.08
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3