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

• ChemBase编号: 397861
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-15-11-22-19(23-15)20(26)25-10-6-18(14-25)17-4-8-24(9-5-17)13-16-3-2-7-21-12-16/h2-3,7,11-12,17-18H,4-6,8-10,13-14H2,1H3,(H,22,23)
• InChIKey: QEGVZSZMIUJPQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.050195
• LogD (pH = 7.4): -0.3194401
• Log P: 0.91394573
• 摩尔折射率: 102.0961 cm^3
• 极化性: 38.928646 Å^3
• 极化表面积: 65.12 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: 0.64
• LOG S: -3.79
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4