1-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 820999
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(c(ncs1)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1scnc1C)CCc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-15-19(23-14-20-15)13-21-11-5-8-17(12-21)18(22)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3
• InChIKey: BTRGNJVONJAKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.037193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1584648
• LogD (pH = 7.4): 2.927421
• Log P: 3.674797
• 摩尔折射率: 95.2866 cm^3
• 极化性: 36.896816 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.71
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6