1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 664364
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C19H24ClN3O/c1-13-15-4-2-5-16(20)19(15)21-17(13)12-22-10-7-14(8-11-22)23-9-3-6-18(23)24/h2,4-5,14,21H,3,6-12H2,1H3
• InChIKey: JAAOVBWIVCQMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.675691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.34336817
• LogD (pH = 7.4): 2.0507236
• Log P: 2.5315752
• 摩尔折射率: 98.0283 cm^3
• 极化性: 38.868923 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.39
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3