ethyl 1-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 775156
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC1CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H26FNO2/c1-2-23-18(22)19(13-16-4-3-5-17(20)12-16)8-10-21(11-9-19)14-15-6-7-15/h3-5,12,15H,2,6-11,13-14H2,1H3
• InChIKey: XVKZQYMBOMQCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6351058
• LogD (pH = 7.4): 2.23968
• Log P: 3.8236482
• 摩尔折射率: 89.2431 cm^3
• 极化性: 34.75369 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.35
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5