(2S)-3-methyl-2-[(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]butanamide

• ChemBase编号: 427370
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N[C@H](C(=O)N)C(C)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C24H32N4O3/c1-16(2)22(23(25)29)27-24(30)20-14-17(3)4-5-21(20)31-19-8-12-28(13-9-19)15-18-6-10-26-11-7-18/h4-7,10-11,14,16,19,22H,8-9,12-13,15H2,1-3H3,(H2,25,29)(H,27,30)/t22-/m0/s1
• InChIKey: CVGZOYXPLYORFL-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]butanamide
• IUPAC传统名: (2S)-3-methyl-2-[(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]butanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.222322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37881976
• LogD (pH = 7.4): 1.3836992
• Log P: 2.0642192
• 摩尔折射率: 120.8406 cm^3
• 极化性: 46.55836 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.91
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7