N-[2-(dimethylamino)ethyl]-3-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 424148
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: c1(cc(c(cc1C)C)C)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C22H37N3O/c1-17-14-19(3)21(15-18(17)2)16-25-11-8-20(9-12-25)6-7-22(26)23-10-13-24(4)5/h14-15,20H,6-13,16H2,1-5H3,(H,23,26)
• InChIKey: CUQFBPPZEHLSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.138645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7043905
• LogD (pH = 7.4): 0.23136596
• Log P: 3.5965655
• 摩尔折射率: 112.0203 cm^3
• 极化性: 43.119015 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7