N-methyl-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 329051
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)Cc1ccn[nH]1
• InChI: InChI=1S/C25H30N4O2/c1-28(19-22-10-14-26-27-22)25(30)21-8-5-9-24(18-21)31-23-12-16-29(17-13-23)15-11-20-6-3-2-4-7-20/h2-10,14,18,23H,11-13,15-17,19H2,1H3,(H,26,27)
• InChIKey: FGNLUCABSFQRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: N-methyl-3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.97385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0035558855
• LogD (pH = 7.4): 1.6727215
• Log P: 3.1021657
• 摩尔折射率: 124.3892 cm^3
• 极化性: 47.127884 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.1
• LOG S: -5.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8