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

• ChemBase编号: 689403
• 分子式: C20H32ClN3O3
• 平均质量: 397.93938
• 单一同位素质量: 397.21321958
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C20H32ClN3O3/c1-15(14-26-4)24-10-7-17(8-11-24)27-19-6-5-16(13-18(19)21)20(25)22-9-12-23(2)3/h5-6,13,15,17H,7-12,14H2,1-4H3,(H,22,25)
• InChIKey: OOWSXVHEVLEYHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9386322
• LogD (pH = 7.4): -0.46070918
• Log P: 1.9089857
• 摩尔折射率: 110.2336 cm^3
• 极化性: 42.690403 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.05
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7