1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 702660
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12c(c(co1)CC(=O)N1C[C@@H]([C@@H](CC1)N)OC)c(cc(c2C)C)C
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H26N2O3/c1-11-7-12(2)18-14(10-24-19(18)13(11)3)8-17(22)21-6-5-15(20)16(9-21)23-4/h7,10,15-16H,5-6,8-9,20H2,1-4H3/t15-,16+/m1/s1
• InChIKey: DMQQFSGRRSHYII-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: (3S*,4R*)-3-methoxy-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84932685
• LogD (pH = 7.4): 0.2432485
• Log P: 2.1148007
• 摩尔折射率: 94.176 cm^3
• 极化性: 37.42355 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.68
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3