ethyl 4-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 354917
• 分子式: C21H30FNO2
• 平均质量: 347.4668032
• 单一同位素质量: 347.22605743
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(C(Cc2ccc(F)cc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1ccc(cc1)F)C)CC1CC1
• InChI: InChI=1S/C21H30FNO2/c1-3-25-20(24)21(15-18-4-5-18)10-12-23(13-11-21)16(2)14-17-6-8-19(22)9-7-17/h6-9,16,18H,3-5,10-15H2,1-2H3
• InChIKey: XADKAGVPVNJLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[2-(4-fluorophenyl)-1-methylethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5966345
• LogD (pH = 7.4): 3.3081653
• Log P: 4.606838
• 摩尔折射率: 98.3399 cm^3
• 极化性: 38.357548 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.65
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6