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

• ChemBase编号: 352954
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C1(=O)N(c2ccc(CN3CC(N4CCCC4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H28N4O/c24-19-20-9-13-23(19)17-7-5-16(6-8-17)14-21-10-3-4-18(15-21)22-11-1-2-12-22/h5-8,18H,1-4,9-15H2,(H,20,24)
• InChIKey: BEFRDPNMHZJQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(1-pyrrolidinyl)-1-piperidinyl]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): -2.1826138
• LogD (pH = 7.4): -0.975199
• Log P: 1.6250311
• 摩尔折射率: 96.9553 cm^3
• 极化性: 37.463913 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: 1.75
• LOG S: -2.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4