5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 648771
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nc(s2)C)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C24H31N5O3S/c1-4-11-24(22(31)29(23(32)27-24)15-10-19-7-5-6-12-25-19)18-8-13-28(14-9-18)21(30)20-16(2)26-17(3)33-20/h5-7,12,18H,4,8-11,13-15H2,1-3H3,(H,27,32)
• InChIKey: UDQUMHOGYJNBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.0327015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7806762
• LogD (pH = 7.4): 1.8240118
• Log P: 1.8246969
• 摩尔折射率: 125.3948 cm^3
• 极化性: 48.127426 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -6.4
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5