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

• ChemBase编号: 700837
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(ncc(c1)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1(C)C)Cc1cnn(c1)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C22H32N4O2/c1-21(2)17-25(9-8-22(21,27)18-24-10-12-28-13-11-24)15-19-14-23-26(16-19)20-6-4-3-5-7-20/h3-7,14,16,27H,8-13,15,17-18H2,1-2H3
• InChIKey: IKXUDJOICXZWOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6933916
• LogD (pH = 7.4): 0.70427537
• Log P: 2.0141087
• 摩尔折射率: 112.4292 cm^3
• 极化性: 44.257626 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: 1.87
• LOG S: -2.59
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5