1-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 357370
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H22N4O3/c1-19-10-14(18-16(19)22)15(21)20-7-4-13(5-8-20)23-11-12-3-2-6-17-9-12/h2-3,6,9,13-14H,4-5,7-8,10-11H2,1H3,(H,18,22)
• InChIKey: HQCXLAOOYYUHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]imidazolidin-2-one
• 别名: 1-methyl-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.248218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1261438
• LogD (pH = 7.4): -1.0668206
• Log P: -1.0659947
• 摩尔折射率: 84.2404 cm^3
• 极化性: 32.51846 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.42
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4