(2E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 555349
• 分子式: C34H37N3O4
• 平均质量: 551.67528
• 单一同位素质量: 551.27840668
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC(CC2)Oc2cccc(c2)CN(Cc2cccc3c2cccn3)C)ccc1OC
• InChI: InChI=1S/C34H37N3O4/c1-36(24-27-8-5-11-31-30(27)10-6-18-35-31)23-26-7-4-9-29(21-26)41-28-16-19-37(20-17-28)34(38)15-13-25-12-14-32(39-2)33(22-25)40-3/h4-15,18,21-22,28H,16-17,19-20,23-24H2,1-3H3/b15-13+
• InChIKey: GXRRBMDHDGMCHI-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• 别名: 1-[3-({1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7868457
• LogD (pH = 7.4): 3.4245522
• Log P: 4.936889
• 摩尔折射率: 162.6627 cm^3
• 极化性: 63.97013 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.69
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8