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

• ChemBase编号: 542664
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: n1(nc(cc1C)C)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCn1nc(cc1C)C)O
• InChI: InChI=1S/C24H36N4O4/c1-18-14-19(2)28(26-18)13-10-25-15-20-4-6-23(7-5-20)32-17-22(29)16-27-11-8-21(9-12-27)24(30)31-3/h4-7,14,21-22,25,29H,8-13,15-17H2,1-3H3
• InChIKey: QITFCHMIBVEVPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.86099
• LogD (pH = 7.4): -0.6352161
• Log P: 1.5417501
• 摩尔折射率: 135.6354 cm^3
• 极化性: 48.50207 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: 1.52
• LOG S: -4.22
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 11