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

• ChemBase编号: 505006
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C1(=O)N(c2ccc(CN3CC(N(Cc4ccncc4)CC)CCC3)cc2)CCN1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)Cc1ccncc1
• InChI: InChI=1S/C23H31N5O/c1-2-27(17-20-9-11-24-12-10-20)22-4-3-14-26(18-22)16-19-5-7-21(8-6-19)28-15-13-25-23(28)29/h5-12,22H,2-4,13-18H2,1H3,(H,25,29)
• InChIKey: KHNAUVWEYPGNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4718022
• LogD (pH = 7.4): 0.15292516
• Log P: 2.0828424
• 摩尔折射率: 116.6186 cm^3
• 极化性: 45.049244 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 2.31
• LOG S: -2.85
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6