methyl 1-{3-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 447344
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: n1n(c(cc1CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1nn(c(c1)C)C)O
• InChI: InChI=1S/C23H34N4O4/c1-17-12-20(25-26(17)2)14-24-13-18-4-6-22(7-5-18)31-16-21(28)15-27-10-8-19(9-11-27)23(29)30-3/h4-7,12,19,21,24,28H,8-11,13-16H2,1-3H3
• InChIKey: CNUOHEPOHUSMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[4-({[(1,5-dimethylpyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-{3-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1123118
• LogD (pH = 7.4): 0.32316998
• Log P: 1.4146041
• 摩尔折射率: 131.0453 cm^3
• 极化性: 46.73929 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.63
• LOG S: -3.9
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 10