N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 414949
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)N(CCN(CC)CC)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C23H37N3O4/c1-5-25(6-2)17-16-24(3)23(28)19-7-9-20(10-8-19)30-21-11-14-26(15-12-21)22(27)13-18-29-4/h7-10,21H,5-6,11-18H2,1-4H3
• InChIKey: SMLRZNFFDDQPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.045016
• LogD (pH = 7.4): -0.4577588
• Log P: 1.1624191
• 摩尔折射率: 119.7844 cm^3
• 极化性: 46.004494 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.79
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7