3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 482395
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O)C)C
• InChI: InChI=1S/C20H29N3O/c1-14-5-6-19-17(11-14)12-18(20(24)21-19)13-23-9-7-16(8-10-23)15(2)22(3)4/h5-6,11-12,15-16H,7-10,13H2,1-4H3,(H,21,24)
• InChIKey: NFCAGOBJVUVFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.871077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7558947
• LogD (pH = 7.4): -1.4006487
• Log P: 2.8380716
• 摩尔折射率: 102.8669 cm^3
• 极化性: 38.677204 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.28
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4