methyl 1-{3-[4-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 356982
• 分子式: C24H41N3O4
• 平均质量: 435.60004
• 单一同位素质量: 435.30970681
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCC(CN(C)C)(C)C)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCC(CN(C)C)(C)C)O
• InChI: InChI=1S/C24H41N3O4/c1-24(2,18-26(3)4)17-25-14-19-6-8-22(9-7-19)31-16-21(28)15-27-12-10-20(11-13-27)23(29)30-5/h6-9,20-21,25,28H,10-18H2,1-5H3
• InChIKey: YXJWEVUFEHCKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[4-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[4-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-{3-[4-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.07912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.7589207
• LogD (pH = 7.4): -1.61533
• Log P: 2.031517
• 摩尔折射率: 124.5456 cm^3
• 极化性: 49.38444 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.03
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 11