1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 749320
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C2CCN(C(=O)CSc3cc(OC)ccc3)CC2)CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H28N2O3S/c1-24-17-5-2-6-18(12-17)25-14-19(23)20-10-7-15(8-11-20)21-9-3-4-16(22)13-21/h2,5-6,12,15-16,22H,3-4,7-11,13-14H2,1H3
• InChIKey: UPHORYIDMBQJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 1'-{[(3-methoxyphenyl)thio]acetyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.226902
• LogD (pH = 7.4): -0.72436136
• Log P: 1.0531193
• 摩尔折射率: 102.0825 cm^3
• 极化性: 39.888897 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5