5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 555947
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc3c(c2)cccc3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H32N4O2S/c1-2-13-27(25(32)31(26(33)29-27)17-12-22-8-5-6-14-28-22)21-10-15-30(16-11-21)19-23-18-20-7-3-4-9-24(20)34-23/h3-9,14,18,21H,2,10-13,15-17,19H2,1H3,(H,29,33)
• InChIKey: YVMUQUPYUTXUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.480546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.168711
• LogD (pH = 7.4): 2.7885807
• Log P: 4.430898
• 摩尔折射率: 134.1652 cm^3
• 极化性: 53.456657 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6