4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase编号: 458132
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: n1nccn1CCCNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C20H27N5O4/c1-15(26)24-11-6-17(7-12-24)29-18-5-4-16(14-19(18)28-2)20(27)21-8-3-10-25-13-9-22-23-25/h4-5,9,13-14,17H,3,6-8,10-12H2,1-2H3,(H,21,27)
• InChIKey: MCRBVKJOXZXFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• 别名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.704264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10542299
• LogD (pH = 7.4): -0.10541518
• Log P: -0.10541506
• 摩尔折射率: 118.8966 cm^3
• 极化性: 40.841118 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.67
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8