1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 627628
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CSc2ncccc2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H22N2O3S/c1-23-15-5-7-16(8-6-15)24-17-9-12-21(13-10-17)19(22)14-25-18-4-2-3-11-20-18/h2-8,11,17H,9-10,12-14H2,1H3
• InChIKey: GQDPMNNFNVOTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 2-({2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}thio)pyridine

理论计算性质

JChem

• Acid pKa: 18.78992
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2769997
• LogD (pH = 7.4): 2.279811
• Log P: 2.279847
• 摩尔折射率: 99.2687 cm^3
• 极化性: 38.651024 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6