(1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 501127
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C17H26N2O3/c1-4-8-17(13-20)9-5-10-19(12-17)16(21)15-7-6-14(22-15)11-18(2)3/h4,6-7,20H,1,5,8-13H2,2-3H3
• InChIKey: FNCYFRKMEQAKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: (3-allyl-1-{5-[(dimethylamino)methyl]-2-furoyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96179724
• LogD (pH = 7.4): 0.6999218
• Log P: 1.0906007
• 摩尔折射率: 87.7734 cm^3
• 极化性: 33.308506 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.44
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6