1-(1-benzylpiperidin-4-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 752701
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C2CCN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H32N6O/c1-17-24-21(26-25-17)14-23-22(29)19-8-5-11-28(16-19)20-9-12-27(13-10-20)15-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-16H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: UNTWYSZXYRIVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.982811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.636196
• LogD (pH = 7.4): -1.1712034
• Log P: 0.42115664
• 摩尔折射率: 116.4241 cm^3
• 极化性: 44.35106 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.0
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6