2-methoxy-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 527819
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)COC)CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C26H31N3O3/c1-28(18-21-7-4-10-25-24(21)9-5-13-27-25)17-20-6-3-8-23(16-20)32-22-11-14-29(15-12-22)26(30)19-31-2/h3-10,13,16,22H,11-12,14-15,17-19H2,1-2H3
• InChIKey: YKYCFZUDMKVWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: (3-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzyl)methyl(5-quinolinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43136454
• LogD (pH = 7.4): 1.2063413
• Log P: 2.718678
• 摩尔折射率: 125.7735 cm^3
• 极化性: 50.184628 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 2.14
• LOG S: -2.35
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7