(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 403089
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c2sccc2)ncc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cn1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H25N3O2S/c1-14-12-21(7-5-18(14,22)6-8-23-2)13-15-10-19-17(20-11-15)16-4-3-9-24-16/h3-4,9-11,14,22H,5-8,12-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: MSHRSZZVIBUDMS-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0802928
• LogD (pH = 7.4): 0.7092968
• Log P: 1.5516934
• 摩尔折射率: 107.5052 cm^3
• 极化性: 38.007946 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6