1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 657156
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CC=C(C)C)(CO)CCC1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)CC=C(C)C
• InChI: InChI=1S/C20H33N3O2/c1-15(2)9-11-20(14-24)10-6-12-23(13-20)19(25)8-7-18-16(3)21-22(5)17(18)4/h9,24H,6-8,10-14H2,1-5H3
• InChIKey: LFXFRSDQPKBWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9799576
• LogD (pH = 7.4): 1.9824463
• Log P: 1.9824781
• 摩尔折射率: 114.2148 cm^3
• 极化性: 39.05804 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.22
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6