N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 411185
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(NCC1CN(CCC1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-28-14-4-5-20(18-28)17-27-25(30)21-7-9-23(10-8-21)31-24-11-15-29(16-12-24)19-22-6-2-3-13-26-22/h2-3,6-10,13,20,24H,4-5,11-12,14-19H2,1H3,(H,27,30)
• InChIKey: LPUFYBWGKHPQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7912807
• LogD (pH = 7.4): 0.29966843
• Log P: 2.0339332
• 摩尔折射率: 124.0512 cm^3
• 极化性: 48.068665 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.09
• LOG S: -3.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7