{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 453560
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C29H38N4O2/c1-22-26(21-32(3)30-22)20-31(2)27(17-23-7-5-4-6-8-23)25-11-13-33(14-12-25)19-24-9-10-28-29(18-24)35-16-15-34-28/h4-10,18,21,25,27H,11-17,19-20H2,1-3H3
• InChIKey: NLBUXVOKJBIMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0096896
• LogD (pH = 7.4): 0.88836056
• Log P: 4.2717867
• 摩尔折射率: 152.9725 cm^3
• 极化性: 54.827938 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.5
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8