N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 622313
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O/c1-14-19(15(2)24-23-14)9-5-11-22-20(25)17-7-3-6-16(12-17)18-8-4-10-21-13-18/h3,6-7,12,18,21H,4-5,8-11,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: SFXDGXDQRCXDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.795705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.89620113
• LogD (pH = 7.4): -0.15067402
• Log P: 2.3233993
• 摩尔折射率: 102.7743 cm^3
• 极化性: 38.535828 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6