(2R,6S)-4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 689117
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-13-11-21(12-14(2)23-13)17(22)18(7-9-20-10-8-18)24-16-5-3-15(19)4-6-16/h3-6,13-14,20H,7-12H2,1-2H3/t13-,14+
• InChIKey: LPXGNBSAEYLAIW-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1625916
• LogD (pH = 7.4): -0.15181898
• Log P: 2.024567
• 摩尔折射率: 93.1345 cm^3
• 极化性: 36.95163 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3