1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 349296
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1oc(cc1)C)C)O
• Canonical SMILES: CN(Cc1ccc(o1)C)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C18H28N2O3/c1-14-7-8-16(23-14)12-19(2)13-18(22)9-4-10-20(17(18)21)11-15-5-3-6-15/h7-8,15,22H,3-6,9-13H2,1-2H3
• InChIKey: XLHFKLJIRCLGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2099508
• LogD (pH = 7.4): 0.56083435
• Log P: 1.5215989
• 摩尔折射率: 89.9278 cm^3
• 极化性: 34.800285 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.37
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6