N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 757417
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(Cc1ncccc1)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C20H27N3O2/c1-16-6-7-19(25-16)15-23-11-8-17(9-12-23)14-22(2)20(24)13-18-5-3-4-10-21-18/h3-7,10,17H,8-9,11-15H2,1-2H3
• InChIKey: LXDVYZVHOKXCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-pyridin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9679541
• LogD (pH = 7.4): 0.8181823
• Log P: 1.8912694
• 摩尔折射率: 98.8746 cm^3
• 极化性: 38.06936 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.39
• LOG S: -1.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6