4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine

• ChemBase编号: 561007
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCSC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C1CSCC1)N1CCCCC1
• InChI: InChI=1S/C21H30N2O2S/c24-21(23-11-4-1-5-12-23)19-6-2-3-7-20(19)25-18-8-13-22(14-9-18)17-10-15-26-16-17/h2-3,6-7,17-18H,1,4-5,8-16H2
• InChIKey: PIIIHGRFFPULRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine
• IUPAC传统名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-(thiolan-3-yl)piperidine
• 别名: 4-[2-(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): -0.48139232
• LogD (pH = 7.4): 1.1814188
• Log P: 2.6275322
• 摩尔折射率: 108.7278 cm^3
• 极化性: 42.02105 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: -4.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4