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

• ChemBase编号: 518714
• 分子式: C21H29ClN4O3
• 平均质量: 420.93296
• 单一同位素质量: 420.19281849
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H29ClN4O3/c1-15-19(20(22)25(2)24-15)14-26-10-7-17(8-11-26)29-18-6-4-5-16(13-18)21(27)23-9-12-28-3/h4-6,13,17H,7-12,14H2,1-3H3,(H,23,27)
• InChIKey: IJUOTAIJZRBJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16858509
• LogD (pH = 7.4): 1.2834101
• Log P: 1.4724802
• 摩尔折射率: 125.9043 cm^3
• 极化性: 43.759068 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.63
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7