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

• ChemBase编号: 585038
• 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(NC(=O)Cc4cc(F)ccc4)cc3)CC2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C29H39FN4O2/c1-3-32(4-2)29(36)23-8-6-16-34(21-23)27-14-17-33(18-15-27)26-12-10-25(11-13-26)31-28(35)20-22-7-5-9-24(30)19-22/h5,7,9-13,19,23,27H,3-4,6,8,14-18,20-21H2,1-2H3,(H,31,35)
• InChIKey: CSHZPHYYKOSBCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47273907
• LogD (pH = 7.4): 1.58617
• Log P: 3.9058914
• 摩尔折射率: 145.0797 cm^3
• 极化性: 54.490288 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 4.21
• LOG S: -6.19
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6