methyl(quinolin-6-ylmethyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 370245
• 分子式: C32H37N5O2
• 平均质量: 523.66848
• 单一同位素质量: 523.29472545
• SMILES: c1(C(=O)N2CC(COc3cc(CN(Cc4cc5c(nccc5)cc4)C)ccc3)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C32H37N5O2/c1-36(20-24-13-14-29-26(17-24)9-5-15-33-29)19-23-7-4-10-27(18-23)39-22-25-8-6-16-37(21-25)32(38)31-28-11-2-3-12-30(28)34-35-31/h4-5,7,9-10,13-15,17-18,25H,2-3,6,8,11-12,16,19-22H2,1H3,(H,34,35)
• InChIKey: KJZVSWHWAHPUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(6-quinolinyl)-N-(3-{[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.3353195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8789763
• LogD (pH = 7.4): 3.635026
• Log P: 4.7994866
• 摩尔折射率: 155.3331 cm^3
• 极化性: 60.323254 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.85
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8