2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 513650
• 分子式: C27H34ClN5O
• 平均质量: 480.04476
• 单一同位素质量: 479.24518841
• SMILES: n1c(cc([nH]1)CCC)CN(C1CCN(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CC1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C27H34ClN5O/c1-3-5-23-18-24(31-30-23)19-32(2)25-12-14-33(15-13-25)26-10-8-22(9-11-26)29-27(34)17-20-6-4-7-21(28)16-20/h4,6-11,16,18,25H,3,5,12-15,17,19H2,1-2H3,(H,29,34)(H,30,31)
• InChIKey: NVRBVEAMWCZPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.371264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6482472
• LogD (pH = 7.4): 4.4083157
• Log P: 5.060972
• 摩尔折射率: 142.3799 cm^3
• 极化性: 53.334618 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.85
• LOG S: -7.18
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7