N-(dicyclopropylmethyl)-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 337688
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C(C1CC1)C1CC1
• InChI: InChI=1S/C26H33N3O2/c1-28(25(19-5-6-19)20-7-8-20)26(30)21-9-11-23(12-10-21)31-24-13-16-29(17-14-24)18-22-4-2-3-15-27-22/h2-4,9-12,15,19-20,24-25H,5-8,13-14,16-18H2,1H3
• InChIKey: UDLFUHDLTNIJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(dicyclopropylmethyl)-N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(dicyclopropylmethyl)-N-methyl-4-{[1-(2-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): 1.6878449
• LogD (pH = 7.4): 3.1525936
• Log P: 3.3495674
• 摩尔折射率: 122.3318 cm^3
• 极化性: 47.654415 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8