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

• ChemBase编号: 827250
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)CCC(=O)NCC1CCCO1)C
• InChI: InChI=1S/C21H36N4O2/c1-3-10-25-16-19(17(2)23-25)15-24-11-8-18(9-12-24)6-7-21(26)22-14-20-5-4-13-27-20/h16,18,20H,3-15H2,1-2H3,(H,22,26)
• InChIKey: BJBORDDBAKKFGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1154853
• LogD (pH = 7.4): 0.59616196
• Log P: 1.8948064
• 摩尔折射率: 119.8998 cm^3
• 极化性: 42.09024 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7