(3R,5R)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 436616
• 分子式: C17H25ClN4O3S
• 平均质量: 400.9234
• 单一同位素质量: 400.13358936
• SMILES: s1c(c(nc1CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C)Cl
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H25ClN4O3S/c1-11-15(18)26-14(21-11)2-3-20-16(23)12-8-13(10-19-9-12)17(24)22-4-6-25-7-5-22/h12-13,19H,2-10H2,1H3,(H,20,23)/t12-,13-/m1/s1
• InChIKey: NXZHJNCDWWQBHC-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1867793
• LogD (pH = 7.4): -1.7106514
• Log P: -0.15170997
• 摩尔折射率: 98.8198 cm^3
• 极化性: 39.048744 Å^3
• 极化表面积: 83.56 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: 0.74
• LOG S: -2.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5