N-(furan-2-ylmethyl)-N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 582181
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(C(=O)N(Cc2occc2)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N(Cc1ccco1)C)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H29N3O3/c1-19-5-6-24(23(16-19)25(29)27(2)18-22-4-3-15-30-22)31-21-9-13-28(14-10-21)17-20-7-11-26-12-8-20/h3-8,11-12,15-16,21H,9-10,13-14,17-18H2,1-2H3
• InChIKey: KKRXSXFGGSNWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-furylmethyl)-N,5-dimethyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50280595
• LogD (pH = 7.4): 2.2652552
• Log P: 2.945315
• 摩尔折射率: 121.3445 cm^3
• 极化性: 46.278652 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.59
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7