1-(4-methylphenyl)-4-{[1-(propan-2-yl)piperidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 846236
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)21-10-8-16(9-11-21)20-17-12-19(23)22(13-17)18-6-4-15(3)5-7-18/h4-7,14,16-17,20H,8-13H2,1-3H3
• InChIKey: DMBPZIDHYQRMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-{[1-(propan-2-yl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 4-[(1-isopropylpiperidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
• 别名: 4-[(1-isopropylpiperidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.948353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1107895
• LogD (pH = 7.4): -0.57032233
• Log P: 2.0223382
• 摩尔折射率: 94.2315 cm^3
• 极化性: 36.995987 Å^3
• 极化表面积: 35.58 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: 3.29
• LOG S: -4.31
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4