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

• ChemBase编号: 776403
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(CC2)N(CCOc2ccccc2)C)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)N1CCNC1=O)CCOc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-25(16-17-29-22-8-3-2-4-9-22)19-10-13-26(14-11-19)20-6-5-7-21(18-20)27-15-12-24-23(27)28/h2-9,18-19H,10-17H2,1H3,(H,24,28)
• InChIKey: SSEMQJZGEMSFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76880956
• LogD (pH = 7.4): 0.6317621
• Log P: 2.5725274
• 摩尔折射率: 116.0732 cm^3
• 极化性: 44.39756 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7