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

• ChemBase编号: 433434
• 分子式: C24H38ClN3O2
• 平均质量: 436.03042
• 单一同位素质量: 435.26525515
• SMILES: N1(C2CC(CCC2)(C)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCC(C1)(C)C)C
• InChI: InChI=1S/C24H38ClN3O2/c1-24(2)11-5-6-19(17-24)28-13-9-20(10-14-28)30-22-8-7-18(16-21(22)25)23(29)26-12-15-27(3)4/h7-8,16,19-20H,5-6,9-15,17H2,1-4H3,(H,26,29)
• InChIKey: GQDCJFXJLGQVQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4195538
• LogD (pH = 7.4): 0.25853458
• Log P: 3.925723
• 摩尔折射率: 124.8092 cm^3
• 极化性: 48.62258 Å^3
• 极化表面积: 44.81 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: 4.96
• LOG S: -5.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6