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

• ChemBase编号: 344309
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(ncc(c1)CN(C(=O)c1ccc(cc1)C1CNCCC1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)24-14-16(11-22-24)13-23(3)20(25)18-8-6-17(7-9-18)19-5-4-10-21-12-19/h6-9,11,14-15,19,21H,4-5,10,12-13H2,1-3H3
• InChIKey: IPSOFMKIPZEGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-3-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83841866
• LogD (pH = 7.4): -0.12612699
• Log P: 2.379973
• 摩尔折射率: 112.9572 cm^3
• 极化性: 38.61232 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5