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

• ChemBase编号: 658773
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C23H33N5O/c1-18-14-21(26-25-18)15-24-23(29)20-8-5-11-28(17-20)22-9-12-27(13-10-22)16-19-6-3-2-4-7-19/h2-4,6-7,14,20,22H,5,8-13,15-17H2,1H3,(H,24,29)(H,25,26)
• InChIKey: YIWWMSBSLPSDMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2776337
• LogD (pH = 7.4): -0.98730785
• Log P: 1.8968906
• 摩尔折射率: 117.9261 cm^3
• 极化性: 45.23831 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.77
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6