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

• ChemBase编号: 717231
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C1(=O)N(c2cc(N3CCC(N4CC(N5CCOCC5)C4)CC3)ccc2)CCN1C
• Canonical SMILES: CN1CCN(C1=O)c1cccc(c1)N1CCC(CC1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C22H33N5O2/c1-23-9-10-27(22(23)28)20-4-2-3-19(15-20)24-7-5-18(6-8-24)26-16-21(17-26)25-11-13-29-14-12-25/h2-4,15,18,21H,5-14,16-17H2,1H3
• InChIKey: ZMVXVHOCDONLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-{4-[3-(morpholin-4-yl)azetidin-1-yl]piperidin-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-(3-{4-[3-(morpholin-4-yl)azetidin-1-yl]piperidin-1-yl}phenyl)imidazolidin-2-one
• 别名: 1-methyl-3-{3-[4-(3-morpholin-4-ylazetidin-1-yl)piperidin-1-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.819254
• LogD (pH = 7.4): -0.043733284
• Log P: 0.8405401
• 摩尔折射率: 115.2125 cm^3
• 极化性: 44.095215 Å^3
• 极化表面积: 42.5 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.58
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4