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

• ChemBase编号: 561090
• 分子式: C34H37N5O3
• 平均质量: 563.68928
• 单一同位素质量: 563.28964007
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CCC(Oc4cc(CN(Cc5c6c(nccc6)ccc5)C)ccc4)CC3)cc2)CCN1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C34H37N5O3/c1-37(24-27-6-3-9-32-31(27)8-4-16-35-32)23-26-5-2-7-30(21-26)42-29-14-18-38(19-15-29)33(40)22-25-10-12-28(13-11-25)39-20-17-36-34(39)41/h2-13,16,21,29H,14-15,17-20,22-24H2,1H3,(H,36,41)
• InChIKey: RERKGFSNHUUMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[4-(3-{[methyl(5-quinolinylmethyl)amino]methyl}phenoxy)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39747882
• LogD (pH = 7.4): 2.0351846
• Log P: 3.5475214
• 摩尔折射率: 163.6253 cm^3
• 极化性: 64.366554 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 2.12
• LOG S: -6.39
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 9