(3R,5R)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 553324
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(n(c(cn1)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O3S/c1-21-14(11-20-17(21)26-2)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: AVJGPTQKOLALFU-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.214622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8142233
• LogD (pH = 7.4): -2.2447126
• Log P: -0.68441844
• 摩尔折射率: 100.99 cm^3
• 极化性: 39.139954 Å^3
• 极化表面积: 88.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.56
• 极化表面积: 88.49 Å^2