1-(2-methyl-1-benzofuran-7-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 720219
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2CCN(CC3CCN(CC3)C)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H29N3O2/c1-16-14-18-4-3-5-19(20(18)26-16)21(25)24-12-10-23(11-13-24)15-17-6-8-22(2)9-7-17/h3-5,14,17H,6-13,15H2,1-2H3
• InChIKey: KODAJIFUILOLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1-benzofuran-7-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methyl-1-benzofuran-7-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.388454
• LogD (pH = 7.4): -0.25917652
• Log P: 1.9644494
• 摩尔折射率: 105.2398 cm^3
• 极化性: 41.17079 Å^3
• 极化表面积: 39.93 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: 0
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3