2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 721936
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H31N5O2/c22-19(27)18-6-3-9-23-20(18)24-13-7-17(8-14-24)26-12-4-5-16(15-26)21(28)25-10-1-2-11-25/h3,6,9,16-17H,1-2,4-5,7-8,10-15H2,(H2,22,27)
• InChIKey: NVDSRVOLRSFYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8608227
• LogD (pH = 7.4): -1.4531021
• Log P: 0.61074626
• 摩尔折射率: 110.5572 cm^3
• 极化性: 41.58727 Å^3
• 极化表面积: 82.77 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: 0.9
• LOG S: -2.78
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4