1-methyl-3-{[1-(4-phenylphenyl)piperidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 823359
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(=O)N(CCC1NC1CCN(c2ccc(cc2)c2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(C1=O)NC1CCN(CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24-14-13-21(22(24)26)23-19-11-15-25(16-12-19)20-9-7-18(8-10-20)17-5-3-2-4-6-17/h2-10,19,21,23H,11-16H2,1H3
• InChIKey: JZRIUSPZRHAYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[1-(4-phenylphenyl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{[1-(4-phenylphenyl)piperidin-4-yl]amino}pyrrolidin-2-one
• 别名: 3-{[1-(4-biphenylyl)-4-piperidinyl]amino}-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4588296
• LogD (pH = 7.4): 1.0168326
• Log P: 2.591057
• 摩尔折射率: 106.1211 cm^3
• 极化性: 42.164413 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4