N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 862970
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H32N4O2/c1-18-5-2-3-6-20(18)16-26-12-9-19(10-13-26)15-27(17-21-7-4-14-29-21)23(28)22-8-11-24-25-22/h2-3,5-6,8,11,19,21H,4,7,9-10,12-17H2,1H3,(H,24,25)
• InChIKey: BXPMGOILPVFOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.34294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18726073
• LogD (pH = 7.4): 1.2965317
• Log P: 2.8683305
• 摩尔折射率: 116.4228 cm^3
• 极化性: 44.195053 Å^3
• 极化表面积: 61.46 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: 1.1
• LOG S: -3.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7