2-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]acetamide

• ChemBase编号: 433238
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(=O)N)CC1
• Canonical SMILES: NC(=O)CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-15-3-2-4-17(23-15)14-24-9-7-18(8-10-24)25-11-5-16(6-12-25)20(27)22-13-19(21)26/h2-4,16,18H,5-14H2,1H3,(H2,21,26)(H,22,27)
• InChIKey: DFJOHVJXIPEGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]acetamide
• IUPAC传统名: 2-[(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidin-4-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.155288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9181247
• LogD (pH = 7.4): -3.3055797
• Log P: -0.9024969
• 摩尔折射率: 104.9718 cm^3
• 极化性: 40.989677 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -1.69
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6