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

• ChemBase编号: 405927
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CC(CCC(=O)NCCc2ccc(N(C)C)cc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H31N3O/c1-21(2)18-9-6-16(7-10-18)12-13-20-19(23)11-8-17-5-4-14-22(3)15-17/h6-7,9-10,17H,4-5,8,11-15H2,1-3H3,(H,20,23)
• InChIKey: VLYVQYBQZGDJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.313961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8325107
• LogD (pH = 7.4): 0.816267
• Log P: 2.5123155
• 摩尔折射率: 97.9842 cm^3
• 极化性: 37.42624 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7