1-[6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridin-3-yl]ethan-1-one

• ChemBase编号: 333879
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(OC(CN(Cc2cnccc2)C)CCC=C)ccc(C(=O)C)c1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(=O)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H25N3O2/c1-4-5-8-19(15-23(3)14-17-7-6-11-21-12-17)25-20-10-9-18(13-22-20)16(2)24/h4,6-7,9-13,19H,1,5,8,14-15H2,2-3H3
• InChIKey: CRLSDSAXICOWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-({1-[methyl(pyridin-3-ylmethyl)amino]hex-5-en-2-yl}oxy)pyridin-3-yl]ethanone
• 别名: 1-{6-[(1-{[methyl(pyridin-3-ylmethyl)amino]methyl}pent-4-en-1-yl)oxy]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.772463
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70942503
• LogD (pH = 7.4): 2.3852742
• Log P: 2.799699
• 摩尔折射率: 99.7443 cm^3
• 极化性: 38.560947 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.06
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 10