N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 393164
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C26H35N3O3/c1-28(26(31)22-16-21-10-3-5-11-23(21)27-25(22)30)17-19-8-7-14-29(18-19)15-13-20-9-4-6-12-24(20)32-2/h4,6,9,12,16,19H,3,5,7-8,10-11,13-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: LYRXNTZKDOGKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.967957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6077681
• LogD (pH = 7.4): 0.9993458
• Log P: 2.5777402
• 摩尔折射率: 129.1602 cm^3
• 极化性: 49.033955 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.77
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6