1-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 817438
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCC1)C1CCN(CC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N3O/c23-19-6-3-10-22(19)16-8-12-21(13-9-16)11-7-15-14-20-18-5-2-1-4-17(15)18/h1-2,4-5,14,16,20H,3,6-13H2
• InChIKey: VFHUFZHEYZFHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.164698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4231248
• LogD (pH = 7.4): 0.16560595
• Log P: 1.7827692
• 摩尔折射率: 93.0598 cm^3
• 极化性: 37.019897 Å^3
• 极化表面积: 39.34 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: 2.07
• LOG S: -3.24
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4