N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 742330
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1n(cc(c1)CCNC(=O)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C24H35N5O2/c1-27-12-7-21(8-13-27)29-14-9-22(10-15-29)31-23-5-3-4-20(16-23)24(30)25-11-6-19-17-26-28(2)18-19/h3-5,16-18,21-22H,6-15H2,1-2H3,(H,25,30)
• InChIKey: BSNSVJMKDLIOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.597223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5953856
• LogD (pH = 7.4): -1.0334437
• Log P: 1.3844975
• 摩尔折射率: 135.6695 cm^3
• 极化性: 47.53324 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.26
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7