(2R)-3-methyl-2-({4-[(6-methylpyridin-3-yl)oxy]piperidin-4-yl}formamido)butanamide

• ChemBase编号: 576144
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N(C(=O)C1(Oc2cnc(cc2)C)CCNCC1)[C@@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N)NC(=O)C1(CCNCC1)Oc1ccc(nc1)C)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)14(15(18)22)21-16(23)17(6-8-19-9-7-17)24-13-5-4-12(3)20-10-13/h4-5,10-11,14,19H,6-9H2,1-3H3,(H2,18,22)(H,21,23)/t14-/m1/s1
• InChIKey: QNPJWGMCTRXCPO-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-methyl-2-({4-[(6-methylpyridin-3-yl)oxy]piperidin-4-yl}formamido)butanamide
• IUPAC传统名: (2R)-3-methyl-2-({4-[(6-methylpyridin-3-yl)oxy]piperidin-4-yl}formamido)butanamide
• 别名: N-[(1R)-1-(aminocarbonyl)-2-methylpropyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.128302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7624726
• LogD (pH = 7.4): -2.556265
• Log P: -0.37680545
• 摩尔折射率: 89.3518 cm^3
• 极化性: 35.365715 Å^3
• 极化表面积: 106.34 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: 3
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 6