methyl 3-(4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 675931
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C18H30N4O3/c1-25-18(24)6-10-22-13-15(11-19-22)12-20-8-4-16(5-9-20)21-7-2-3-17(23)14-21/h11,13,16-17,23H,2-10,12,14H2,1H3
• InChIKey: XRIOWXMKSALJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-{4-[(3-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 14.886028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3091855
• LogD (pH = 7.4): -2.4064732
• Log P: 0.005661393
• 摩尔折射率: 108.0118 cm^3
• 极化性: 37.74974 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -0.85
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7