(3R,5S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 746052
• 分子式: C19H25ClFN3O3
• 平均质量: 397.8715032
• 单一同位素质量: 397.15684758
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2c(Cl)cccc2F)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H25ClFN3O3/c20-16-2-1-3-17(21)15(16)4-5-23-18(25)13-10-14(12-22-11-13)19(26)24-6-8-27-9-7-24/h1-3,13-14,22H,4-12H2,(H,23,25)/t13-,14+/m1/s1
• InChIKey: XIVAAEXIEKZPDS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.37223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0217273
• LogD (pH = 7.4): -0.5456259
• Log P: 1.0133151
• 摩尔折射率: 100.805 cm^3
• 极化性: 39.076374 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5