1-[4-(4-{[2-(1H-imidazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 527653
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCC1)c1ccc(N2CCC(CC2)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)N1CCC(CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H27N5O/c26-20-2-1-11-25(20)19-5-3-18(4-6-19)24-12-8-16(9-13-24)22-10-7-17-14-21-15-23-17/h3-6,14-16,22H,1-2,7-13H2,(H,21,23)
• InChIKey: PWFNZIJPTUAJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(1H-imidazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(4-{[2-(1H-imidazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-[4-(4-{[2-(1H-imidazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.846278
• LogD (pH = 7.4): -1.4813632
• Log P: 0.978315
• 摩尔折射率: 103.2618 cm^3
• 极化性: 39.319717 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6