N-[2-(dimethylamino)ethyl]-3-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 515097
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(Cc2ccc(CC(C)C)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCCN(C)C)C
• InChI: InChI=1S/C23H39N3O/c1-19(2)17-21-5-7-22(8-6-21)18-26-14-11-20(12-15-26)9-10-23(27)24-13-16-25(3)4/h5-8,19-20H,9-18H2,1-4H3,(H,24,27)
• InChIKey: XMDVPJKIBRDWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(4-isobutylbenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.110306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.485774
• LogD (pH = 7.4): 0.65447587
• Log P: 3.7458792
• 摩尔折射率: 115.6885 cm^3
• 极化性: 45.122803 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -3.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8