1-cyclopentyl-4-({[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 730032
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CC(C1)CNC1CCN(c2cc(cc(c2)C)C)CC1)C1CCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C23H35N3O/c1-17-11-18(2)13-22(12-17)25-9-7-20(8-10-25)24-15-19-14-23(27)26(16-19)21-5-3-4-6-21/h11-13,19-21,24H,3-10,14-16H2,1-2H3
• InChIKey: BVTIYIIFIMWOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.025713522
• LogD (pH = 7.4): 0.372917
• Log P: 3.2390873
• 摩尔折射率: 112.3334 cm^3
• 极化性: 43.181038 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5