N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 674233
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(CC2CNCCC2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)CC1CCCNC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-24-15-19(14-23-24)16-25(10-11-27-2)21(26)20-7-5-17(6-8-20)12-18-4-3-9-22-13-18/h5-8,14-15,18,22H,3-4,9-13,16H2,1-2H3
• InChIKey: JDFNADFYBKLWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2228053
• LogD (pH = 7.4): -0.65708977
• Log P: 2.0041833
• 摩尔折射率: 119.4343 cm^3
• 极化性: 41.146214 Å^3
• 极化表面积: 59.39 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: 0.88
• LOG S: -2.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8