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

• ChemBase编号: 383337
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C19H26FNO2/c1-2-23-18(22)19(13-15-3-4-15)9-11-21(12-10-19)14-16-5-7-17(20)8-6-16/h5-8,15H,2-4,9-14H2,1H3
• InChIKey: GJTNPEGLJVHCGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6797936
• LogD (pH = 7.4): 3.396611
• Log P: 3.901602
• 摩尔折射率: 89.1661 cm^3
• 极化性: 34.751698 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: 4.19
• LOG S: -3.34
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5