methyl 1-{3-[4-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 457231
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: n1n(cc(c1)CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)CC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1cnn(c1)CC)O
• InChI: InChI=1S/C23H34N4O4/c1-3-27-15-19(14-25-27)13-24-12-18-4-6-22(7-5-18)31-17-21(28)16-26-10-8-20(9-11-26)23(29)30-2/h4-7,14-15,20-21,24,28H,3,8-13,16-17H2,1-2H3
• InChIKey: KXZRRPOHOBGUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[4-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[4-({[(1-ethylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-{3-[4-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6491957
• LogD (pH = 7.4): -0.21421279
• Log P: 1.4903787
• 摩尔折射率: 131.1664 cm^3
• 极化性: 46.816284 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.02
• LOG S: -3.6
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 10