3-(furan-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 537257
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)CC(c1occc1)c1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C27H31NO4/c29-21-27(15-19-31-23-10-5-2-6-11-23)13-16-28(17-14-27)26(30)20-24(25-12-7-18-32-25)22-8-3-1-4-9-22/h1-12,18,24,29H,13-17,19-21H2
• InChIKey: CTAYXNWTXGBCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: [1-[3-(2-furyl)-3-phenylpropanoyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.597791
• LogD (pH = 7.4): 3.5977912
• Log P: 3.5977912
• 摩尔折射率: 124.4237 cm^3
• 极化性: 48.41133 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.89
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 9