4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine

• ChemBase编号: 780630
• 分子式: C22H32N2O2S
• 平均质量: 388.56668
• 单一同位素质量: 388.21844927
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCSCC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C1CCSCC1)N1CCCCC1
• InChI: InChI=1S/C22H32N2O2S/c25-22(24-12-4-1-5-13-24)20-6-2-3-7-21(20)26-19-8-14-23(15-9-19)18-10-16-27-17-11-18/h2-3,6-7,18-19H,1,4-5,8-17H2
• InChIKey: NERDOZDAROAFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine
• 别名: 4-[2-(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): -0.49275324
• LogD (pH = 7.4): 0.9144142
• Log P: 2.8433995
• 摩尔折射率: 113.4392 cm^3
• 极化性: 43.86301 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: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4