N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 328436
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(ncc(c1)CN(C(=O)c1ccc(CC2CNCCC2)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CC1CCCNC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27(17-21-16-26-28(18-21)23-7-3-2-4-8-23)24(29)22-11-9-19(10-12-22)14-20-6-5-13-25-15-20/h2-4,7-12,16,18,20,25H,5-6,13-15,17H2,1H3
• InChIKey: OUTMNBZACILJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48217228
• LogD (pH = 7.4): 1.0477273
• Log P: 3.7091172
• 摩尔折射率: 117.8491 cm^3
• 极化性: 45.308765 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6