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

• ChemBase编号: 605495
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C(=O)CC(C1)CNC1CCN(CC1)CC(C)C)C1CCCC1
• Canonical SMILES: CC(CN1CCC(CC1)NCC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C19H35N3O/c1-15(2)13-21-9-7-17(8-10-21)20-12-16-11-19(23)22(14-16)18-5-3-4-6-18/h15-18,20H,3-14H2,1-2H3
• InChIKey: LVUCOKDIBKSKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[1-(2-methylpropyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[1-(2-methylpropyl)piperidin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(1-isobutylpiperidin-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): -4.3735895
• LogD (pH = 7.4): -2.3820744
• Log P: 1.5654274
• 摩尔折射率: 95.4967 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6