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

• ChemBase编号: 401979
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1n(cc(c1)CNCc1c(OCC(CN2CCCCC2)O)cccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C21H32N4O2/c1-2-25-15-18(13-23-25)12-22-14-19-8-4-5-9-21(19)27-17-20(26)16-24-10-6-3-7-11-24/h4-5,8-9,13,15,20,22,26H,2-3,6-7,10-12,14,16-17H2,1H3
• InChIKey: GQLFNXNREGHCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.349988
• LogD (pH = 7.4): 0.050310142
• Log P: 2.12174
• 摩尔折射率: 120.1574 cm^3
• 极化性: 42.363354 Å^3
• 极化表面积: 62.55 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.86
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9