2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 707251
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2,3)14-23-10-6-16(13-23)15-7-11-24(12-8-15)19-17(18(21)25)5-4-9-22-19/h4-5,9,15-16H,6-8,10-14H2,1-3H3,(H2,21,25)
• InChIKey: AALSHPFPAUOQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96451735
• LogD (pH = 7.4): -0.36450532
• Log P: 2.6764808
• 摩尔折射率: 103.551 cm^3
• 极化性: 39.25465 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5