1-methyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 683378
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2NC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H23N5O2/c1-11-4-3-5-13-15(11)21-16(19-13)12-6-8-23(9-7-12)17(24)14-10-22(2)18(25)20-14/h3-5,12,14H,6-10H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: CROQLKLBTCIKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]imidazolidin-2-one
• 别名: 1-methyl-4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.235949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3030186
• LogD (pH = 7.4): 0.65124184
• Log P: 0.65846497
• 摩尔折射率: 93.4978 cm^3
• 极化性: 36.918808 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2