1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 439561
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(ccn1CC)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: CCn1ccc(n1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H32N4O2/c1-4-22-7-5-16(19-22)13-21-8-6-18(23,17(2,3)14-21)15-20-9-11-24-12-10-20/h5,7,23H,4,6,8-15H2,1-3H3
• InChIKey: XFHBUUJBMDYPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(1-ethylpyrazol-3-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.125953
• LogD (pH = 7.4): -0.08071177
• Log P: 0.79443
• 摩尔折射率: 107.1973 cm^3
• 极化性: 37.584126 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5