3-methyl-1-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 544671
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)oc(cc1)Cn1nccc1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccc(o1)Cn1cccn1)O)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)12-17(23)15-6-10-21(11-7-15)19(24)18-5-4-16(25-18)13-22-9-3-8-20-22/h3-5,8-9,14-15,17,23H,6-7,10-13H2,1-2H3
• InChIKey: KUYIYMCIHQRZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8530467
• LogD (pH = 7.4): 1.8531632
• Log P: 1.8531647
• 摩尔折射率: 107.3489 cm^3
• 极化性: 36.524303 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6