2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 687280
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CN2CCC(C(c3n(ccn3)C)O)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C22H30N4O2/c1-16-5-6-19-18(14-16)4-3-10-26(19)20(27)15-25-11-7-17(8-12-25)21(28)22-23-9-13-24(22)2/h5-6,9,13-14,17,21,28H,3-4,7-8,10-12,15H2,1-2H3
• InChIKey: VISDMVGXAAVBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: {1-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012930589
• LogD (pH = 7.4): 1.6826491
• Log P: 1.8578615
• 摩尔折射率: 110.4964 cm^3
• 极化性: 42.397263 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.61
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4