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

• ChemBase编号: 360555
• 分子式: C33H35N3O3
• 平均质量: 521.6493
• 单一同位素质量: 521.267842
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C33H35N3O3/c1-35(24-27-7-4-10-32-31(27)9-5-19-34-32)23-26-6-3-8-30(22-26)39-29-17-20-36(21-18-29)33(37)16-13-25-11-14-28(38-2)15-12-25/h3-16,19,22,29H,17-18,20-21,23-24H2,1-2H3/b16-13+
• InChIKey: FTAINVWFCSLQEG-DTQAZKPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.944517
• LogD (pH = 7.4): 3.5822234
• Log P: 5.09456
• 摩尔折射率: 156.1995 cm^3
• 极化性: 61.477535 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.8
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8