3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 845939
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H30ClN3O3/c1-17-4-6-18(7-5-17)24(30)28-13-10-20(11-14-28)31-22-9-8-19(16-21(22)25)23(29)26-12-15-27(2)3/h4-9,16,20H,10-15H2,1-3H3,(H,26,29)
• InChIKey: WRASTHJUGSAKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(4-methylbenzoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2460973
• LogD (pH = 7.4): 1.994674
• Log P: 3.1338763
• 摩尔折射率: 124.7542 cm^3
• 极化性: 47.2938 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.69
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6