N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 342195
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)NC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-3-11-24-19(9-10-21-24)20(25)22-17-7-5-12-23(15-17)14-16-6-4-8-18(13-16)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: KHRBNJWMGFIRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-propylpyrazole-3-carboxamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2927576
• LogD (pH = 7.4): 1.9469961
• Log P: 2.3257647
• 摩尔折射率: 114.3927 cm^3
• 极化性: 39.375946 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7