N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 403521
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(nccc2)OC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-33-24-21(10-6-15-26-24)25(32)29-17-13-20(14-18-29)30-22(12-16-27-30)28-23(31)11-5-9-19-7-3-2-4-8-19/h2-4,6-8,10,12,15-16,20H,5,9,11,13-14,17-18H2,1H3,(H,28,31)
• InChIKey: SKIFNOCXUBHYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-(1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7784345
• LogD (pH = 7.4): 2.7785711
• Log P: 2.778573
• 摩尔折射率: 138.0142 cm^3
• 极化性: 47.836445 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -7.3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7