4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 532256
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1ccc(cc1)O
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H22N2O2S/c19-15-3-1-13(2-4-15)16(20)18-7-5-14(6-8-18)17-9-11-21-12-10-17/h1-4,14,19H,5-12H2
• InChIKey: RGQQXNWROAHFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]phenol
• 别名: 4-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.206901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5827925
• LogD (pH = 7.4): 0.116860874
• Log P: 0.588538
• 摩尔折射率: 87.7219 cm^3
• 极化性: 33.468235 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2