N-[2-(dimethylamino)ethyl]-4-methoxy-3-({1-[(2-methylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 328031
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(cc(C(=O)NCCN(C)C)ccc1OC)OC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccccc1C)C(=O)NCCN(C)C
• InChI: InChI=1S/C25H35N3O3/c1-19-7-5-6-8-21(19)18-28-14-11-22(12-15-28)31-24-17-20(9-10-23(24)30-4)25(29)26-13-16-27(2)3/h5-10,17,22H,11-16,18H2,1-4H3,(H,26,29)
• InChIKey: JVJDKZNLZPUTID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.563657
• Log P: 3.015565
• 摩尔折射率: 126.0835 cm^3
• 极化性: 48.454605 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
• Acid pKa: 14.692814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8924153

Provided by Chembridge

• Log P: 3.45
• LOG S: -3.38
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1