1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 640506
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(C(=O)N2CC(C(=O)NC)CC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29N3O5/c1-14(25)23-10-7-16(8-11-23)29-19-5-4-17(28-3)12-18(19)21(27)24-9-6-15(13-24)20(26)22-2/h4-5,12,15-16H,6-11,13H2,1-3H3,(H,22,26)
• InChIKey: FANYEGOFIVZKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.952339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58922106
• LogD (pH = 7.4): -0.58922094
• Log P: -0.58922094
• 摩尔折射率: 107.9243 cm^3
• 极化性: 41.317665 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.4
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5