N-(2-hydroxyethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(propan-2-yl)benzamide

• ChemBase编号: 500957
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C(=O)(N(C(C)C)CCO)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(C(C)C)CCO
• InChI: InChI=1S/C21H32N2O5/c1-16(2)23(13-14-24)21(26)17-4-6-18(7-5-17)28-19-8-11-22(12-9-19)20(25)10-15-27-3/h4-7,16,19,24H,8-15H2,1-3H3
• InChIKey: BPTICHNRGAVTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(propan-2-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.573085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5134394
• LogD (pH = 7.4): 0.5134396
• Log P: 0.5134396
• 摩尔折射率: 107.7278 cm^3
• 极化性: 41.440037 Å^3
• 极化表面积: 79.31 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: 0.55
• LOG S: -2.55
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7