4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-3-methoxybenzamide

• ChemBase编号: 674401
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCN(CC)CC)cc2)OC)CC1
• Canonical SMILES: CCN(CCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C21H33N3O4/c1-5-23(6-2)14-11-22-21(26)17-7-8-19(20(15-17)27-4)28-18-9-12-24(13-10-18)16(3)25/h7-8,15,18H,5-6,9-14H2,1-4H3,(H,22,26)
• InChIKey: XGUGYGDLPJGMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(diethylamino)ethyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(diethylamino)ethyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.687389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.503253
• LogD (pH = 7.4): -0.92991245
• Log P: 0.71818054
• 摩尔折射率: 110.1981 cm^3
• 极化性: 42.313126 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5