3-phenyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]propan-1-ol

• ChemBase编号: 787123
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C)CCc1ccccc1
• InChI: InChI=1S/C26H31NO3/c1-17-9-11-22-19(3)25(30-24(22)18(17)2)26(29)27-15-13-21(14-16-27)23(28)12-10-20-7-5-4-6-8-20/h4-9,11,21,23,28H,10,12-16H2,1-3H3
• InChIKey: BZNZYEMHRVSDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]propan-1-ol
• 别名: 3-phenyl-1-{1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1867576
• LogD (pH = 7.4): 5.186757
• Log P: 5.1867576
• 摩尔折射率: 120.9531 cm^3
• 极化性: 46.997627 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.1
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5