N-(oxolan-2-ylmethyl)-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 847062
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)C(C)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H34N4O2/c1-16(2)24-15-18(12-22-24)14-23-9-7-17(8-10-23)5-6-20(25)21-13-19-4-3-11-26-19/h12,15-17,19H,3-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: VTQOMDMVGMIKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.695534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1592139
• LogD (pH = 7.4): 0.6024178
• Log P: 1.657489
• 摩尔折射率: 115.2031 cm^3
• 极化性: 40.32951 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7