1-(4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 636568
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C1(=O)N(c2ccc(CN3CC(N4Cc5c(CC4)cccc5)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H30N4O/c29-24-25-12-15-28(24)22-9-7-19(8-10-22)16-26-13-3-6-23(18-26)27-14-11-20-4-1-2-5-21(20)17-27/h1-2,4-5,7-10,23H,3,6,11-18H2,(H,25,29)
• InChIKey: JCBMJGYNEPWKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26261437
• LogD (pH = 7.4): 1.4026332
• Log P: 2.9835954
• 摩尔折射率: 117.3365 cm^3
• 极化性: 45.150013 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.83
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4