5-benzyl-5-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 763556
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2scc(c2)CN2CCCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)NC1(Cc1ccccc1)C1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C25H32N4O2S/c30-23-25(27-24(31)26-23,15-19-6-2-1-3-7-19)21-8-12-29(13-9-21)17-22-14-20(18-32-22)16-28-10-4-5-11-28/h1-3,6-7,14,18,21H,4-5,8-13,15-17H2,(H2,26,27,30,31)
• InChIKey: IXHJLKOJQHWZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.21174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4149623
• LogD (pH = 7.4): 0.9657772
• Log P: 3.0515807
• 摩尔折射率: 127.979 cm^3
• 极化性: 49.47618 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.43
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7