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

• ChemBase编号: 786773
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: c1(nc(cs1)CN1C(=O)CCC(C1)(CCC=C(C)C)C)N1CCCC1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C20H31N3OS/c1-16(2)7-6-9-20(3)10-8-18(24)23(15-20)13-17-14-25-19(21-17)22-11-4-5-12-22/h7,14H,4-6,8-13,15H2,1-3H3
• InChIKey: ZLKBVYPTXLJKEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1537786
• LogD (pH = 7.4): 4.1541476
• Log P: 4.1541524
• 摩尔折射率: 105.1696 cm^3
• 极化性: 40.046917 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: 3.57
• LOG S: -7.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6