N-[(3R,4R)-3-hydroxy-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 827724
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2sc(cc2)CC(C)C)CC1)O)c1ccncc1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(2)11-16-3-4-17(26-16)12-23-10-7-18(19(24)13-23)22-20(25)15-5-8-21-9-6-15/h3-6,8-9,14,18-19,24H,7,10-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: FTERGQGGRUGUFS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-isobutyl-2-thienyl)methyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.9242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029861888
• LogD (pH = 7.4): 1.8061428
• Log P: 2.625773
• 摩尔折射率: 104.6568 cm^3
• 极化性: 40.2641 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6