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

• ChemBase编号: 482996
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H30N4O3/c1-30-23-7-5-19(14-20(23)17-29-11-3-9-26-29)16-28-10-2-4-22(18-28)27-21-6-8-24-25(15-21)32-13-12-31-24/h3,5-9,11,14-15,22,27H,2,4,10,12-13,16-18H2,1H3
• InChIKey: ZUMDMKOWPBVQGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34822136
• LogD (pH = 7.4): 2.1106956
• Log P: 3.1625006
• 摩尔折射率: 137.0313 cm^3
• 极化性: 47.892693 Å^3
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.9
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 6