(3R,5R)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 499114
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: n1c(c(sc1C)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1sc(nc1C)C
• InChI: InChI=1S/C17H26N4O3S/c1-11-15(25-12(2)20-11)10-19-16(22)13-7-14(9-18-8-13)17(23)21-3-5-24-6-4-21/h13-14,18H,3-10H2,1-2H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: LWVHCYPQRMWDSA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.224257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0130787
• LogD (pH = 7.4): -2.5353792
• Log P: -0.97642565
• 摩尔折射率: 95.0535 cm^3
• 极化性: 36.974606 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.87
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4