1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 760439
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c1-27-15-3-12-24-13-9-17(10-14-24)21(25)23-18-5-7-19(8-6-18)26-20-4-2-11-22-16-20/h2,4-8,11,16-17H,3,9-10,12-15H2,1H3,(H,23,25)
• InChIKey: PKCLGXBCVCZGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[3-(methylthio)propyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40088832
• LogD (pH = 7.4): 1.0406201
• Log P: 2.9884331
• 摩尔折射率: 112.5685 cm^3
• 极化性: 43.228592 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7