N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 712694
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N4O2/c1-27-15-19(24(26-27)18-6-3-2-4-7-18)16-28-11-5-8-21(17-28)25-20-9-10-22-23(14-20)30-13-12-29-22/h2-4,6-7,9-10,14-15,21,25H,5,8,11-13,16-17H2,1H3
• InChIKey: ILHKSUJDCQOOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5393451
• LogD (pH = 7.4): 2.214237
• Log P: 3.6287744
• 摩尔折射率: 130.7197 cm^3
• 极化性: 46.752438 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.8
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5