2-(1-ethylpiperidin-4-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 737479
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O/c1-2-21-10-7-15(8-11-21)13-19(23)22-12-9-17(14-22)16-3-5-18(20)6-4-16/h3-6,15,17H,2,7-14H2,1H3
• InChIKey: YKLOXORIKQORGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-ethyl-4-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7280325
• LogD (pH = 7.4): 0.84222305
• Log P: 2.4963753
• 摩尔折射率: 91.6333 cm^3
• 极化性: 35.19329 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4