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

• ChemBase编号: 537299
• 分子式: C20H32ClN3O2
• 平均质量: 381.93998
• 单一同位素质量: 381.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CC(C)C)cc1)Cl)NCCN(C)C
• Canonical SMILES: CC(CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C20H32ClN3O2/c1-15(2)14-24-10-7-17(8-11-24)26-19-6-5-16(13-18(19)21)20(25)22-9-12-23(3)4/h5-6,13,15,17H,7-12,14H2,1-4H3,(H,22,25)
• InChIKey: MGAXEPKKDPGNJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4321885
• LogD (pH = 7.4): -0.26071414
• Log P: 2.7836895
• 摩尔折射率: 108.5155 cm^3
• 极化性: 41.986427 Å^3
• 极化表面积: 44.81 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: 3.68
• LOG S: -5.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8