methyl 1-{1-[4-({[2-(3-fluorophenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}piperidine-2-carboxylate

• ChemBase编号: 528848
• 分子式: C28H36FN3O3
• 平均质量: 481.6021432
• 单一同位素质量: 481.27407025
• SMILES: N1(C(C(=O)OC)CCCC1)C1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1
• Canonical SMILES: COC(=O)C1CCCCN1C1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H36FN3O3/c1-35-28(34)26-7-2-3-16-32(26)25-13-17-31(18-14-25)24-10-8-22(9-11-24)20-27(33)30-15-12-21-5-4-6-23(29)19-21/h4-6,8-11,19,25-26H,2-3,7,12-18,20H2,1H3,(H,30,33)
• InChIKey: TUZNSBKIQUWFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[4-({[2-(3-fluorophenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{1-[4-({[2-(3-fluorophenyl)ethyl]carbamoyl}methyl)phenyl]piperidin-4-yl}piperidine-2-carboxylate
• 别名: methyl 1'-[4-(2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxoethyl)phenyl]-1,4'-bipiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8516624
• LogD (pH = 7.4): 3.5516922
• Log P: 4.0046134
• 摩尔折射率: 136.2892 cm^3
• 极化性: 52.221226 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8