1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 775755
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c(n[nH]c1)CNC(=O)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1n[nH]cn1
• InChI: InChI=1S/C22H32N6O/c29-22(23-15-21-24-17-25-26-21)19-7-4-11-28(16-19)20-9-13-27(14-10-20)12-8-18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2,(H,23,29)(H,24,25,26)
• InChIKey: KAIPIBJZGPEZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2-phenylethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.38
• 极化表面积: 77.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.748672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8296182
• LogD (pH = 7.4): -1.2598885
• Log P: 0.15853596
• 摩尔折射率: 116.7384 cm^3
• 极化性: 44.35611 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7