1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 758041
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(cn(nc1)CC)CN1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C22H37N5O2/c1-2-27-17-18(14-24-27)16-25-9-7-20(8-10-25)26-11-5-19(6-12-26)22(28)23-15-21-4-3-13-29-21/h14,17,19-21H,2-13,15-16H2,1H3,(H,23,28)
• InChIKey: VRGZFQDKCCHISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7340696
• LogD (pH = 7.4): -1.8009506
• Log P: 0.63454986
• 摩尔折射率: 127.0593 cm^3
• 极化性: 44.811707 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.46
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6