1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pent-4-en-1-one

• ChemBase编号: 399193
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC=C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H26N2O3/c1-4-5-8-18(21)20-11-6-7-15(13-20)19-14-9-10-16(22-2)17(12-14)23-3/h4,9-10,12,15,19H,1,5-8,11,13H2,2-3H3
• InChIKey: LXYFTHQYYHELBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pent-4-en-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}pent-4-en-1-one
• 别名: N-(3,4-dimethoxyphenyl)-1-(4-pentenoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9672067
• LogD (pH = 7.4): 2.1250336
• Log P: 2.12747
• 摩尔折射率: 92.5527 cm^3
• 极化性: 35.158054 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5