1-(1,4-dithiepan-6-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 758649
• 分子式: C22H27N3O2S2
• 平均质量: 429.59868
• 单一同位素质量: 429.15446912
• SMILES: N1(C2CSCCSC2)CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CSCCSC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O2S2/c26-22(17-8-10-25(11-9-17)19-15-28-12-13-29-16-19)24-18-6-7-21(23-14-18)27-20-4-2-1-3-5-20/h1-7,14,17,19H,8-13,15-16H2,(H,24,26)
• InChIKey: SLZMMUAHJGVWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25956607
• LogD (pH = 7.4): 1.7776669
• Log P: 3.5282638
• 摩尔折射率: 123.4041 cm^3
• 极化性: 47.408382 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.28
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5