3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 778605
• 分子式: C23H33ClN4O3
• 平均质量: 448.98612
• 单一同位素质量: 448.22411862
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCOC
• InChI: InChI=1S/C23H33ClN4O3/c1-4-10-28-17(2)19(15-26-28)16-27-11-7-20(8-12-27)31-22-6-5-18(14-21(22)24)23(29)25-9-13-30-3/h5-6,14-15,20H,4,7-13,16H2,1-3H3,(H,25,29)
• InChIKey: ZHTXYEMUKSELAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38177878
• LogD (pH = 7.4): 2.1228216
• Log P: 2.704991
• 摩尔折射率: 135.734 cm^3
• 极化性: 47.414547 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7