3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 790560
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCSCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCSCC1
• InChI: InChI=1S/C18H26N2O3S/c1-23-16-5-2-4-15(12-16)13-20-7-3-6-18(22,17(20)21)14-19-8-10-24-11-9-19/h2,4-5,12,22H,3,6-11,13-14H2,1H3
• InChIKey: PDJIOJUEDUYPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-(4-thiomorpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6252928
• LogD (pH = 7.4): 0.12790294
• Log P: 1.2401326
• 摩尔折射率: 97.6675 cm^3
• 极化性: 38.061848 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: 2.17
• LOG S: -2.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4