3,3-dimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 414275
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H36N4O2/c1-5-7-24-17(2)18(13-21-24)14-23-8-6-20(25,19(3,4)15-23)16-22-9-11-26-12-10-22/h13,25H,5-12,14-16H2,1-4H3
• InChIKey: CSYVOUCLRIDKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4165978
• LogD (pH = 7.4): -0.0029621292
• Log P: 1.4350418
• 摩尔折射率: 117.3932 cm^3
• 极化性: 41.186535 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.08
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6