5-ethyl-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 461406
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)COc2c(OC)cccc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O5/c1-3-25(23(31)29(24(32)27-25)16-19-8-6-7-13-26-19)18-11-14-28(15-12-18)22(30)17-34-21-10-5-4-9-20(21)33-2/h4-10,13,18H,3,11-12,14-17H2,1-2H3,(H,27,32)
• InChIKey: HCUPTTSUQPEKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-methoxyphenoxy)acetyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.012253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5854205
• LogD (pH = 7.4): 1.6021818
• Log P: 1.6025063
• 摩尔折射率: 123.8245 cm^3
• 极化性: 48.367264 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.1
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6