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

• ChemBase编号: 837063
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O/c1-2-22-12-9-16(10-13-22)14-20(24)23-11-4-3-8-19(23)17-6-5-7-18(21)15-17/h5-7,15-16,19H,2-4,8-14H2,1H3
• InChIKey: VTCCGJDRFWBMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0019990152
• LogD (pH = 7.4): 1.572255
• Log P: 3.2264073
• 摩尔折射率: 95.9505 cm^3
• 极化性: 37.032204 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: 3.75
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4