4-phenyl-N-{1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 707929
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(CC2)cccc3)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCc2c(C1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c33-28(12-6-9-22-7-2-1-3-8-22)30-27-15-18-29-32(27)25-16-19-31(20-17-25)26-14-13-23-10-4-5-11-24(23)21-26/h1-5,7-8,10-11,15,18,25-26H,6,9,12-14,16-17,19-21H2,(H,30,33)
• InChIKey: WEUMXDIIBFODCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 4-phenyl-N-{2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 4-phenyl-N-{1-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.525927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6656487
• LogD (pH = 7.4): 2.9938338
• Log P: 5.035749
• 摩尔折射率: 145.4011 cm^3
• 极化性: 51.319263 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7