1-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 701271
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(c2ccc(c3cc(OC)ccc3)cc2)CCC(N2CCC(C(=O)N)CC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C24H31N3O2/c1-29-23-4-2-3-20(17-23)18-5-7-21(8-6-18)27-15-11-22(12-16-27)26-13-9-19(10-14-26)24(25)28/h2-8,17,19,22H,9-16H2,1H3,(H2,25,28)
• InChIKey: VHEGXBSIKCBZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-(3'-methoxy-4-biphenylyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.52928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54579437
• LogD (pH = 7.4): 0.6749074
• Log P: 2.863818
• 摩尔折射率: 117.7412 cm^3
• 极化性: 46.496655 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.51
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5