4-[(1E)-3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol

• ChemBase编号: 592910
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N(C1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C1CCCN(C1)C/C=C/c1ccc(c(c1)OC)O)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O2/c1-3-26(17-20-10-12-24-13-11-20)21-7-5-15-25(18-21)14-4-6-19-8-9-22(27)23(16-19)28-2/h4,6,8-13,16,21,27H,3,5,7,14-15,17-18H2,1-2H3/b6-4+
• InChIKey: YQAYJFZBZOKRAJ-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1E)-3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol
• 别名: 4-((1E)-3-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-1-propen-1-yl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.065563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.028114244
• LogD (pH = 7.4): 1.566844
• Log P: 3.0407436
• 摩尔折射率: 115.798 cm^3
• 极化性: 44.578236 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.77
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6