3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 558305
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCc1nccs1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1nccs1
• InChI: InChI=1S/C19H25N3O3S/c1-25-16-5-2-4-15(12-16)13-22-10-3-7-19(24,18(22)23)14-20-8-6-17-21-9-11-26-17/h2,4-5,9,11-12,20,24H,3,6-8,10,13-14H2,1H3
• InChIKey: PSVLVVRJLURJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7340165
• LogD (pH = 7.4): -0.13253744
• Log P: 1.189371
• 摩尔折射率: 100.8601 cm^3
• 极化性: 39.351585 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8