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

• ChemBase编号: 699918
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(c2cc(c3cc(ccc3)C)ccc2)CCC(N2CCC(C(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H31N3O/c1-18-4-2-5-20(16-18)21-6-3-7-23(17-21)27-14-10-22(11-15-27)26-12-8-19(9-13-26)24(25)28/h2-7,16-17,19,22H,8-15H2,1H3,(H2,25,28)
• InChIKey: GYJIYLJFZBZCIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.529303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11915028
• LogD (pH = 7.4): 1.3500199
• Log P: 3.5349107
• 摩尔折射率: 116.3192 cm^3
• 极化性: 45.780693 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.87
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4