5-{2-[4-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 581819
• 分子式: C29H32N4O4
• 平均质量: 500.58878
• 单一同位素质量: 500.24235552
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C29H32N4O4/c1-32(19-22-9-5-8-21-7-2-3-11-25(21)22)18-20-6-4-10-24(16-20)37-23-12-14-33(15-13-23)27(34)17-26-28(35)31-29(36)30-26/h2-11,16,23,26H,12-15,17-19H2,1H3,(H2,30,31,35,36)
• InChIKey: GOXQYPOGIVLKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(3-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(3-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.710667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7521712
• LogD (pH = 7.4): 0.85986626
• Log P: 2.0548325
• 摩尔折射率: 140.7807 cm^3
• 极化性: 55.729492 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 2.03
• LOG S: -4.38
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8