3-[2-(3-methoxyphenyl)ethyl]-1-(thian-4-yl)piperidine

• ChemBase编号: 727418
• 分子式: C19H29NOS
• 平均质量: 319.50466
• 单一同位素质量: 319.19698555
• SMILES: N1(CC(CCc2cc(OC)ccc2)CCC1)C1CCSCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C19H29NOS/c1-21-19-6-2-4-16(14-19)7-8-17-5-3-11-20(15-17)18-9-12-22-13-10-18/h2,4,6,14,17-18H,3,5,7-13,15H2,1H3
• InChIKey: PRQNZSDFJAGKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-(thian-4-yl)piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-(thian-4-yl)piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6363557
• LogD (pH = 7.4): 1.1853815
• Log P: 4.123439
• 摩尔折射率: 96.815 cm^3
• 极化性: 38.025486 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.35
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4