5-methyl-N-[(1S,2R)-2-{[1-(pyridine-4-carbonyl)piperidin-4-yl]amino}cyclobutyl]thiophene-3-carboxamide

• ChemBase编号: 437172
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCN(C(=O)c4ccncc4)CC3)CC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H26N4O2S/c1-14-12-16(13-28-14)20(26)24-19-3-2-18(19)23-17-6-10-25(11-7-17)21(27)15-4-8-22-9-5-15/h4-5,8-9,12-13,17-19,23H,2-3,6-7,10-11H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: KEARHOIHQLPOFE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1S,2R)-2-{[1-(pyridine-4-carbonyl)piperidin-4-yl]amino}cyclobutyl]thiophene-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1S,2R)-2-{[1-(pyridine-4-carbonyl)piperidin-4-yl]amino}cyclobutyl]thiophene-3-carboxamide
• 别名: N-{(1S*,2R*)-2-[(1-isonicotinoyl-4-piperidinyl)amino]cyclobutyl}-5-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.235125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.667224
• LogD (pH = 7.4): -0.6684849
• Log P: 1.5249956
• 摩尔折射率: 110.0369 cm^3
• 极化性: 41.778587 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.57
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5