5-chloro-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]thiophene-2-carboxamide

• ChemBase编号: 714551
• 分子式: C17H26ClN3OS
• 平均质量: 355.92584
• 单一同位素质量: 355.14851115
• SMILES: c1(sc(cc1)Cl)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C17H26ClN3OS/c1-11(2)21-9-7-12(8-10-21)19-13-3-4-14(13)20-17(22)15-5-6-16(18)23-15/h5-6,11-14,19H,3-4,7-10H2,1-2H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: GFUAXBLGWCHPDP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(1S,2R)-2-[(1-isopropylpiperidin-4-yl)amino]cyclobutyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-{(1S*,2R*)-2-[(1-isopropyl-4-piperidinyl)amino]cyclobutyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.730831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7319257
• LogD (pH = 7.4): -0.3187158
• Log P: 2.6916015
• 摩尔折射率: 95.112 cm^3
• 极化性: 37.466866 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5