(2S)-2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-methylpentanamide

• ChemBase编号: 632308
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N[C@H](C(=O)N)CC(C)C)cc1)C1CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C22H31N3O4/c1-14(2)13-19(20(23)26)24-21(27)15-5-7-17(8-6-15)29-18-9-11-25(12-10-18)22(28)16-3-4-16/h5-8,14,16,18-19H,3-4,9-13H2,1-2H3,(H2,23,26)(H,24,27)/t19-/m0/s1
• InChIKey: FUABIUNWVAMCAL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-methylpentanamide
• IUPAC传统名: (2S)-2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-methylpentanamide
• 别名: N~2~-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-L-leucinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.967807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4173024
• LogD (pH = 7.4): 1.4173027
• Log P: 1.4173027
• 摩尔折射率: 109.6921 cm^3
• 极化性: 42.444782 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -3.47
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 7