[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 668329
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H26N4O2/c1-3-10-23-14(2)16(13-21-23)19(25)22-11-7-15(8-12-22)18(24)17-6-4-5-9-20-17/h4-6,9,13,15,18,24H,3,7-8,10-12H2,1-2H3
• InChIKey: FSBQCFAIISNMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3074712
• LogD (pH = 7.4): 1.3562177
• Log P: 1.3568792
• 摩尔折射率: 108.4766 cm^3
• 极化性: 36.821636 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5