(3R,4R)-4-hydroxy-N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 653459
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: [C@@H]1(C(=O)N(Cc2c(ccs2)C)C)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)N(Cc1sccc1C)C)O
• InChI: InChI=1S/C14H22N2O2S/c1-10-5-7-19-13(10)9-16(3)14(18)11-8-15(2)6-4-12(11)17/h5,7,11-12,17H,4,6,8-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: GWNRKHMKZDKXMG-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• 别名: (3R*,4R*)-4-hydroxy-N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.650104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0469477
• LogD (pH = 7.4): -0.31569877
• Log P: 0.9067679
• 摩尔折射率: 77.8472 cm^3
• 极化性: 29.949755 Å^3
• 极化表面积: 43.78 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: 1.43
• LOG S: -0.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3