1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 625526
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: c1(nc(cs1)CN1C(=O)CCC(C1)(CCC=C(C)C)C)N(C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc(n1)N(C)C)C
• InChI: InChI=1S/C18H29N3OS/c1-14(2)7-6-9-18(3)10-8-16(22)21(13-18)11-15-12-23-17(19-15)20(4)5/h7,12H,6,8-11,13H2,1-5H3
• InChIKey: GGQNLSBZMPDDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.747946
• LogD (pH = 7.4): 3.74835
• Log P: 3.7483552
• 摩尔折射率: 97.6286 cm^3
• 极化性: 37.092632 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6