methyl 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 794086
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: N1(C[C@@H]([C@H](N2CCN(CC2)C)CC1)CCC(=O)OC)C1CCN(CC1)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)C1CCN(CC1)C
• InChI: InChI=1S/C20H38N4O2/c1-21-9-6-18(7-10-21)24-11-8-19(23-14-12-22(2)13-15-23)17(16-24)4-5-20(25)26-3/h17-19H,4-16H2,1-3H3/t17-,19+/m0/s1
• InChIKey: GQSGTDRLKJPTOZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1'-methyl-4-(4-methyl-1-piperazinyl)-1,4'-bipiperidin-3-yl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.3322306
• LogD (pH = 7.4): -3.5159883
• Log P: 0.28501448
• 摩尔折射率: 106.9933 cm^3
• 极化性: 42.251503 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.13
• LOG S: 1.22
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5