4-[4-(piperidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine

• ChemBase编号: 449145
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(CC2)C2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CSCC1)N1CCCCC1
• InChI: InChI=1S/C21H30N2O2S/c24-21(23-11-2-1-3-12-23)17-4-6-19(7-5-17)25-20-8-13-22(14-9-20)18-10-15-26-16-18/h4-7,18,20H,1-3,8-16H2
• InChIKey: IZVBWLPDPVRXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine
• IUPAC传统名: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine
• 别名: 4-[4-(1-piperidinylcarbonyl)phenoxy]-1-(tetrahydro-3-thienyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5155351
• LogD (pH = 7.4): 1.1248672
• Log P: 2.6275322
• 摩尔折射率: 108.7278 cm^3
• 极化性: 42.01832 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: 2.4
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4