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

• ChemBase编号: 673669
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CCSCC1)N1CCCC1
• InChI: InChI=1S/C21H30N2O2S/c24-21(23-11-1-2-12-23)17-3-5-19(6-4-17)25-20-7-13-22(14-8-20)18-9-15-26-16-10-18/h3-6,18,20H,1-2,7-16H2
• InChIKey: PPOUVODLOHACMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)phenoxy]-1-(thian-4-yl)piperidine
• 别名: 4-[4-(1-pyrrolidinylcarbonyl)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): -0.95471466
• LogD (pH = 7.4): 0.41456124
• Log P: 2.398831
• 摩尔折射率: 108.8382 cm^3
• 极化性: 42.017822 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: 1.94
• LOG S: -4.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4