(2S)-2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanamide

• ChemBase编号: 637317
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(C(=O)N[C@H](C(=O)N)C(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N[C@H](C(=O)N)C(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O4/c1-15(2)21(22(24)27)25-23(28)19-14-18(29-3)8-9-20(19)30-17-10-12-26(13-11-17)16-6-4-5-7-16/h8-9,14-17,21H,4-7,10-13H2,1-3H3,(H2,24,27)(H,25,28)/t21-/m0/s1
• InChIKey: FKDABUTVPKUGFX-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.760497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1318501
• LogD (pH = 7.4): 0.18868779
• Log P: 2.2410278
• 摩尔折射率: 116.2201 cm^3
• 极化性: 45.26626 Å^3
• 极化表面积: 93.89 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: 2.41
• LOG S: -3.17
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6