6-methyl-1-(prop-2-en-1-yl)-3-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 704091
• 分子式: C28H33N3O
• 平均质量: 427.58112
• 单一同位素质量: 427.26236269
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC=C)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: C=CCn1c(=O)c(CN2CCC(CC2)N2CCc3c(C2)cccc3)cc2c1ccc(c2)C
• InChI: InChI=1S/C28H33N3O/c1-3-13-31-27-9-8-21(2)17-24(27)18-25(28(31)32)19-29-14-11-26(12-15-29)30-16-10-22-6-4-5-7-23(22)20-30/h3-9,17-18,26H,1,10-16,19-20H2,2H3
• InChIKey: OAXHSCDSPDNXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(prop-2-en-1-yl)-3-{[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-6-methyl-1-(prop-2-en-1-yl)quinolin-2-one
• 别名: 1-allyl-3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-methyl-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• LOG S: -4.17
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.24

JChem

• 摩尔折射率: 133.8309 cm^3
• 极化性: 50.938328 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14182444
• LogD (pH = 7.4): 2.7014592
• Log P: 4.3205733