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

• ChemBase编号: 546118
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)Oc1cc(OC)ccc1C(=O)NC1CC1)C
• InChI: InChI=1S/C24H34N4O3/c1-4-11-28-16-18(17(2)26-28)15-27-12-9-20(10-13-27)31-23-14-21(30-3)7-8-22(23)24(29)25-19-5-6-19/h7-8,14,16,19-20H,4-6,9-13,15H2,1-3H3,(H,25,29)
• InChIKey: LWQZFQPAHDAHPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09047899
• LogD (pH = 7.4): 1.8259846
• Log P: 2.387624
• 摩尔折射率: 133.0019 cm^3
• 极化性: 46.606247 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.28
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6