5-methyl-1-(4-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

• ChemBase编号: 690293
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC3CCOCC3)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-2-7-21(25)24(16)20-5-3-19(4-6-20)23-12-8-17(9-13-23)22-18-10-14-26-15-11-18/h3-6,16-18,22H,2,7-15H2,1H3
• InChIKey: XPDJTLLNSZLJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-{4-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl}pyrrolidin-2-one
• 别名: 5-methyl-1-{4-[4-(tetrahydro-2H-pyran-4-ylamino)piperidin-1-yl]phenyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8067788
• LogD (pH = 7.4): -1.4041345
• Log P: 1.4315884
• 摩尔折射率: 104.4115 cm^3
• 极化性: 40.317364 Å^3
• 极化表面积: 44.81 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: 1.77
• LOG S: -3.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4