3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 615901
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C20H27N3O2S/c1-22(15-18-21-11-14-26-18)16-20(25)10-6-13-23(19(20)24)12-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,14,25H,5-6,9-10,12-13,15-16H2,1H3
• InChIKey: ABHFWKGCECCCMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6276083
• LogD (pH = 7.4): 2.0522058
• Log P: 2.2263074
• 摩尔折射率: 104.3482 cm^3
• 极化性: 40.581036 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.53
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8