4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 760740
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C23H32N4O4/c1-5-6-18-14-19(25-24-18)15-26(3)23(29)17-7-8-21(22(13-17)30-4)31-20-9-11-27(12-10-20)16(2)28/h7-8,13-14,20H,5-6,9-12,15H2,1-4H3,(H,24,25)
• InChIKey: WZXZIRSMCIWJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.399925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4862362
• LogD (pH = 7.4): 1.4863757
• Log P: 1.4863776
• 摩尔折射率: 119.631 cm^3
• 极化性: 45.27971 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.44
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5