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

• ChemBase编号: 629586
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C2CCN(CC2)C)CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-27-14-9-21(10-15-27)28-16-11-23(12-17-28)30-22-7-5-19(6-8-22)24(29)26-18-20-4-2-3-13-25-20/h2-8,13,21,23H,9-12,14-18H2,1H3,(H,26,29)
• InChIKey: KBGBESKGZMDXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4746196
• LogD (pH = 7.4): -0.90674984
• Log P: 1.5317757
• 摩尔折射率: 119.332 cm^3
• 极化性: 46.225323 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6