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

• ChemBase编号: 587876
• 分子式: C21H32ClN3O3
• 平均质量: 409.95008
• 单一同位素质量: 409.21321958
• SMILES: N1(C(=O)C(CC)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C21H32ClN3O3/c1-5-15(2)21(27)25-11-8-17(9-12-25)28-19-7-6-16(14-18(19)22)20(26)23-10-13-24(3)4/h6-7,14-15,17H,5,8-13H2,1-4H3,(H,23,26)
• InChIKey: VBMNTCONXSFUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methylbutanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methylbutanoyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methylbutanoyl)-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): -0.43340802
• LogD (pH = 7.4): 1.315169
• Log P: 2.4543715
• 摩尔折射率: 112.8449 cm^3
• 极化性: 43.529102 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6