(3R,5S)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 478029
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(nc(cs1)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N(C)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H27N5O3S/c1-21(2)17-20-14(11-26-17)10-19-15(23)12-7-13(9-18-8-12)16(24)22-3-5-25-6-4-22/h11-13,18H,3-10H2,1-2H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: MDOZKXXFRPFLDW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5249872
• LogD (pH = 7.4): -2.048472
• Log P: -0.48953423
• 摩尔折射率: 99.6169 cm^3
• 极化性: 38.283817 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -2.1
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5