1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-phenylpiperidin-4-ol

• ChemBase编号: 446013
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-20(17-14-19(27-16-17)15-22-10-12-26-13-11-22)23-8-6-21(25,7-9-23)18-4-2-1-3-5-18/h1-5,14,16,25H,6-13,15H2
• InChIKey: AZWLZFMDFHBGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-phenylpiperidin-4-ol
• 别名: 1-[5-(4-morpholinylmethyl)-3-furoyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6906708
• LogD (pH = 7.4): 1.0145024
• Log P: 1.0206826
• 摩尔折射率: 103.1644 cm^3
• 极化性: 39.42323 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4