1-(1,4-dithiepan-6-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 723793
• 分子式: C24H30N2OS2
• 平均质量: 426.6378
• 单一同位素质量: 426.17995559
• SMILES: N1(C2CSCCSC2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CSCCSC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H30N2OS2/c1-18-3-2-4-21(15-18)19-5-7-22(8-6-19)25-24(27)20-9-11-26(12-10-20)23-16-28-13-14-29-17-23/h2-8,15,20,23H,9-14,16-17H2,1H3,(H,25,27)
• InChIKey: YUIZOFHNLQWXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5338864
• LogD (pH = 7.4): 3.039342
• Log P: 4.811838
• 摩尔折射率: 129.1841 cm^3
• 极化性: 50.746017 Å^3
• 极化表面积: 32.34 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: 4.56
• LOG S: -6.47
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4