N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 483919
• 分子式: C23H32N4OS2
• 平均质量: 444.65638
• 单一同位素质量: 444.20175366
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CSCCSC1)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4OS2/c28-23(8-4-7-19-5-2-1-3-6-19)25-22-9-12-24-27(22)20-10-13-26(14-11-20)21-17-29-15-16-30-18-21/h1-3,5-6,9,12,20-21H,4,7-8,10-11,13-18H2,(H,25,28)
• InChIKey: PAZVTUKVFGJSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-{1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18824174
• LogD (pH = 7.4): 1.7373025
• Log P: 3.4320002
• 摩尔折射率: 140.8121 cm^3
• 极化性: 49.825726 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7