5-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 449751
• 分子式: C27H30ClN5O2
• 平均质量: 492.0124
• 单一同位素质量: 491.20880291
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2n(c3ncc(cc3)Cl)ccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C27H30ClN5O2/c28-22-10-11-24(29-18-22)33-15-5-9-23(33)19-32-16-12-21(13-17-32)27(25(34)30-26(35)31-27)14-4-8-20-6-2-1-3-7-20/h1-3,5-7,9-11,15,18,21H,4,8,12-14,16-17,19H2,(H2,30,31,34,35)
• InChIKey: XAUATBVJHGCSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.19197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1519349
• LogD (pH = 7.4): 3.9251819
• Log P: 4.7191386
• 摩尔折射率: 146.7987 cm^3
• 极化性: 52.712616 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 4.14
• LOG S: -6.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8