2-(1-ethylpiperidin-4-yl)-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 724278
• 分子式: C22H33FN2O
• 平均质量: 360.5086232
• 单一同位素质量: 360.25769191
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN2O/c1-2-24-13-10-19(11-14-24)16-22(26)25-12-4-6-20(17-25)9-8-18-5-3-7-21(23)15-18/h3,5,7,15,19-20H,2,4,6,8-14,16-17H2,1H3
• InChIKey: DMUVFHZYYPBCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.60567266
• LogD (pH = 7.4): 2.175929
• Log P: 3.8300812
• 摩尔折射率: 105.4363 cm^3
• 极化性: 40.642822 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5