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

• ChemBase编号: 520779
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCN(CC)CC)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN(CC)CC
• InChI: InChI=1S/C22H35N3O4/c1-4-24(5-2)16-13-23-22(27)18-6-8-19(9-7-18)29-20-10-14-25(15-11-20)21(26)12-17-28-3/h6-9,20H,4-5,10-17H2,1-3H3,(H,23,27)
• InChIKey: UHTQSIQTQMRWQI-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}benzamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(diethylamino)ethyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.046647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2826908
• LogD (pH = 7.4): -0.70935005
• Log P: 0.938743
• 摩尔折射率: 114.8877 cm^3
• 极化性: 44.165775 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.72
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7