1-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 564052
• 分子式: C25H33ClN4O
• 平均质量: 441.00872
• 单一同位素质量: 440.23428938
• SMILES: C1(=O)N(c2ccc(CN(CC3CN(CCc4ccc(Cl)cc4)CCC3)C)cc2)CCN1
• Canonical SMILES: CN(Cc1ccc(cc1)N1CCNC1=O)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C25H33ClN4O/c1-28(17-21-6-10-24(11-7-21)30-16-13-27-25(30)31)18-22-3-2-14-29(19-22)15-12-20-4-8-23(26)9-5-20/h4-11,22H,2-3,12-19H2,1H3,(H,27,31)
• InChIKey: AFOCWXLWQZGHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7089043
• LogD (pH = 7.4): 0.9411283
• Log P: 3.8811672
• 摩尔折射率: 128.5267 cm^3
• 极化性: 49.56895 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.98
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8