1-(azocan-1-yl)-3-[2-methoxy-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 786965
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: n1n(cc(c1)CNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCc2cnn(c2)C)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C23H36N4O3/c1-26-16-20(15-25-26)14-24-13-19-8-9-22(23(12-19)29-2)30-18-21(28)17-27-10-6-4-3-5-7-11-27/h8-9,12,15-16,21,24,28H,3-7,10-11,13-14,17-18H2,1-2H3
• InChIKey: SPJHWWZAASFMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5350423
• LogD (pH = 7.4): -0.45559767
• Log P: 2.4963984
• 摩尔折射率: 131.074 cm^3
• 极化性: 46.721745 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.1
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9