methyl 1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 371538
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(C(=O)OC)CC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O4/c1-28-21(27)16-8-11-23(12-9-16)20(26)17-5-6-19(25)24(14-17)10-7-15-3-2-4-18(22)13-15/h2-4,13,16-17H,5-12,14H2,1H3
• InChIKey: LRIQVEXDSFSXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperidine-4-carboxylate
• 别名: methyl 1-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4825372
• LogD (pH = 7.4): 1.4825379
• Log P: 1.4825379
• 摩尔折射率: 102.1921 cm^3
• 极化性: 39.401558 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.12
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5