(3S,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-methoxypiperidin-4-amine

• ChemBase编号: 494538
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-23-16-12-21(9-6-15(16)20)17(22)18(7-10-24-11-8-18)13-2-4-14(19)5-3-13/h2-5,15-16H,6-12,20H2,1H3/t15-,16+/m1/s1
• InChIKey: JKIJWHBMBRQTOC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-methoxypiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1295283
• LogD (pH = 7.4): -1.0369527
• Log P: 0.83459944
• 摩尔折射率: 89.0525 cm^3
• 极化性: 34.774876 Å^3
• 极化表面积: 64.79 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: 0.9
• LOG S: -2.42
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3