2-methyl-1-{1-[(2-methyl-1-benzofuran-7-yl)methyl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 714660
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: c12oc(cc2cccc1CN1CCC(C(C(C)C)O)CC1)C
• Canonical SMILES: CC(C(C1CCN(CC1)Cc1cccc2c1oc(c2)C)O)C
• InChI: InChI=1S/C19H27NO2/c1-13(2)18(21)15-7-9-20(10-8-15)12-17-6-4-5-16-11-14(3)22-19(16)17/h4-6,11,13,15,18,21H,7-10,12H2,1-3H3
• InChIKey: QPZPMDUSSJNCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[(2-methyl-1-benzofuran-7-yl)methyl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 2-methyl-1-{1-[(2-methyl-1-benzofuran-7-yl)methyl]piperidin-4-yl}propan-1-ol
• 别名: 2-methyl-1-{1-[(2-methyl-1-benzofuran-7-yl)methyl]-4-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10011511
• LogD (pH = 7.4): 1.6345203
• Log P: 3.356058
• 摩尔折射率: 90.5482 cm^3
• 极化性: 36.33706 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.71
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3