2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 315241
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N[C@H]1CCCCNC1=O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O4/c1-30-19-9-10-22(31-18-11-14-27(15-12-18)17-6-2-3-7-17)20(16-19)23(28)26-21-8-4-5-13-25-24(21)29/h9-10,16-18,21H,2-8,11-15H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1
• InChIKey: RPIIHGNUEYUPGP-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.423617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3021129
• LogD (pH = 7.4): 0.01841973
• Log P: 2.070767
• 摩尔折射率: 119.5146 cm^3
• 极化性: 46.381016 Å^3
• 极化表面积: 79.9 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: 2.51
• LOG S: -3.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5