4-[4-(piperidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine

• ChemBase编号: 624875
• 分子式: C22H32N2O2S
• 平均质量: 388.56668
• 单一同位素质量: 388.21844927
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CCSCC1)N1CCCCC1
• InChI: InChI=1S/C22H32N2O2S/c25-22(24-12-2-1-3-13-24)18-4-6-20(7-5-18)26-21-8-14-23(15-9-21)19-10-16-27-17-11-19/h4-7,19,21H,1-3,8-17H2
• InChIKey: PRAZSTVHQNXSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine
• 别名: 4-[4-(1-piperidinylcarbonyl)phenoxy]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.510146
• LogD (pH = 7.4): 0.85912985
• Log P: 2.8433995
• 摩尔折射率: 113.4392 cm^3
• 极化性: 43.860275 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4