N,N-diethyl-1-[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 840684
• 分子式: C29H39FN4O2
• 平均质量: 494.6439632
• 单一同位素质量: 494.30570473
• SMILES: C1(C(=O)N(CC)CC)CN(C2CCN(c3ccc(C(=O)NCc4c(F)cccc4)cc3)CC2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F)CC
• InChI: InChI=1S/C29H39FN4O2/c1-3-32(4-2)29(36)24-9-7-17-34(21-24)26-15-18-33(19-16-26)25-13-11-22(12-14-25)28(35)31-20-23-8-5-6-10-27(23)30/h5-6,8,10-14,24,26H,3-4,7,9,15-21H2,1-2H3,(H,31,35)
• InChIKey: QVIXZSKJKZALSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1'-(4-{[(2-fluorobenzyl)amino]carbonyl}phenyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.570494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2081559
• LogD (pH = 7.4): 1.3454666
• Log P: 3.6326308
• 摩尔折射率: 144.0825 cm^3
• 极化性: 54.283787 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.1
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6