(3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 442639
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: [C@]1([C@@H](CN(Cc2oc3c(c2)cccc3)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H25NO2/c1-14-12-20(10-9-19(14,21)16-6-4-7-16)13-17-11-15-5-2-3-8-18(15)22-17/h2-3,5,8,11,14,16,21H,4,6-7,9-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: LONZMPVVKIOFEZ-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(1-benzofuran-2-ylmethyl)-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26278213
• LogD (pH = 7.4): 1.3288286
• Log P: 2.940065
• 摩尔折射率: 87.8926 cm^3
• 极化性: 35.679653 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.22
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3