1-(1,4-dithiepan-6-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 583786
• 分子式: C22H27N3O2S2
• 平均质量: 429.59868
• 单一同位素质量: 429.15446912
• SMILES: C(=O)(C1CN(C2CSCCSC2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CSCCSC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O2S2/c26-22(17-5-4-10-25(14-17)18-15-28-11-12-29-16-18)24-20-7-1-2-8-21(20)27-19-6-3-9-23-13-19/h1-3,6-9,13,17-18H,4-5,10-12,14-16H2,(H,24,26)
• InChIKey: VFQDVWHRCKPIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.218313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26720092
• LogD (pH = 7.4): 1.2334936
• Log P: 3.0897138
• 摩尔折射率: 122.9366 cm^3
• 极化性: 47.40579 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: 3.08
• LOG S: -4.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5