5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 414523
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(s2)cccc3)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H31N5O3S/c1-23(21(29)28(22(30)25-23)11-10-26-12-14-31-15-13-26)17-6-8-27(9-7-17)16-20-24-18-4-2-3-5-19(18)32-20/h2-5,17H,6-16H2,1H3,(H,25,30)
• InChIKey: FDYWBZRFVKAPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.400303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2059629
• LogD (pH = 7.4): 1.1660321
• Log P: 1.6435943
• 摩尔折射率: 122.7744 cm^3
• 极化性: 49.07265 Å^3
• 极化表面积: 78.01 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6