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

• ChemBase编号: 727059
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)N(c2ccc(CN3CC(OCc4ncccc4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-21-23-11-13-25(21)19-8-6-17(7-9-19)14-24-12-3-5-20(15-24)27-16-18-4-1-2-10-22-18/h1-2,4,6-10,20H,3,5,11-16H2,(H,23,26)
• InChIKey: FJMIPBBOXIWTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-(2-pyridinylmethoxy)-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): -0.98303837
• LogD (pH = 7.4): 0.79312354
• Log P: 1.7418863
• 摩尔折射率: 104.3722 cm^3
• 极化性: 40.522354 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6