(3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 764424
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)N1CCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H31N3O2S/c1-15-13-21(9-6-19(15,23)16-4-10-24-11-5-16)14-17-12-20-18(25-17)22-7-2-3-8-22/h12,15-16,23H,2-11,13-14H2,1H3/t15-,19+/m1/s1
• InChIKey: CKPMSDKNESIDOW-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6921815
• LogD (pH = 7.4): 1.0780863
• Log P: 2.0469048
• 摩尔折射率: 102.3599 cm^3
• 极化性: 39.36374 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.17
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4