[1-(1-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 716774
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccn1C)CC=C(C)C
• InChI: InChI=1S/C17H26N2O2/c1-14(2)7-9-17(13-20)8-5-11-19(12-17)16(21)15-6-4-10-18(15)3/h4,6-7,10,20H,5,8-9,11-13H2,1-3H3
• InChIKey: VDJOSGZUMBFLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0225136
• LogD (pH = 7.4): 2.0225139
• Log P: 2.0225139
• 摩尔折射率: 86.4508 cm^3
• 极化性: 32.5381 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4