3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 518050
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C1(C(CN(Cc2oc(cc2)C)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: Cc1ccc(o1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H30N2O3/c1-15-4-5-16(23-15)12-20-7-6-18(21,17(2,3)13-20)14-19-8-10-22-11-9-19/h4-5,21H,6-14H2,1-3H3
• InChIKey: LGWDSKJFLYUTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(5-methyl-2-furyl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.758587
• LogD (pH = 7.4): -0.3465101
• Log P: 1.1880981
• 摩尔折射率: 91.6081 cm^3
• 极化性: 35.803524 Å^3
• 极化表面积: 49.08 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: 1.59
• LOG S: -1.9
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4