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

• ChemBase编号: 361735
• 分子式: C33H35N5O3
• 平均质量: 549.6627
• 单一同位素质量: 549.27399001
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Oc3cc(CN(Cc4c5c(nccc5)ccc4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C33H35N5O3/c1-36(23-26-8-4-12-31-30(26)11-5-15-34-31)22-24-6-2-10-29(20-24)41-28-13-17-37(18-14-28)32(39)25-7-3-9-27(21-25)38-19-16-35-33(38)40/h2-12,15,20-21,28H,13-14,16-19,22-23H2,1H3,(H,35,40)
• InChIKey: PFBRQFJSCNUWDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41731334
• LogD (pH = 7.4): 2.0550194
• Log P: 3.567356
• 摩尔折射率: 159.5739 cm^3
• 极化性: 62.30202 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.62
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 8