2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 776121
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)C2CN(c3cc(C(=O)N4CCCC4)ccn3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)C(=O)c1nccn1C)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-23-12-8-22-19(23)18(26)16-5-4-11-25(14-16)17-13-15(6-7-21-17)20(27)24-9-2-3-10-24/h6-8,12-13,16H,2-5,9-11,14H2,1H3
• InChIKey: LIFIARYHROAZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.565477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5722344
• LogD (pH = 7.4): 1.6271431
• Log P: 1.6278727
• 摩尔折射率: 104.4297 cm^3
• 极化性: 38.613773 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.21
• LOG S: -3.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4