3-methyl-1-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 382262
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1)O)C
• InChI: InChI=1S/C20H32N2O4/c1-15(2)11-19(23)16-3-5-22(6-4-16)20(24)17-12-18(26-14-17)13-21-7-9-25-10-8-21/h12,14-16,19,23H,3-11,13H2,1-2H3
• InChIKey: PDHQGQIUUPOARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[5-(4-morpholinylmethyl)-3-furoyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1737086
• LogD (pH = 7.4): 1.4975464
• Log P: 1.5037267
• 摩尔折射率: 101.5726 cm^3
• 极化性: 39.04964 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.52
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6