N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 678757
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C22H39N5O/c1-5-7-19-14-20(24-23-19)16-25(4)22(28)18-8-6-11-27(15-18)21-9-12-26(13-10-21)17(2)3/h14,17-18,21H,5-13,15-16H2,1-4H3,(H,23,24)
• InChIKey: ZUPSHFFVLQZLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.435628
• LogD (pH = 7.4): -0.977125
• Log P: 2.1365676
• 摩尔折射率: 116.5026 cm^3
• 极化性: 44.849937 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.41
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7