2-chloro-N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 347031
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H27ClN4O/c23-20-9-5-4-8-19(20)22(28)25-21-10-13-24-27(21)18-11-14-26(15-12-18)16-17-6-2-1-3-7-17/h1-2,4-5,8-10,13,17-18H,3,6-7,11-12,14-16H2,(H,25,28)
• InChIKey: PMXJASGICOGFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-chloro-N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• 极化性: 43.473072 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.210197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5071782
• LogD (pH = 7.4): 1.4311372
• Log P: 3.9654942
• 摩尔折射率: 126.8657 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.83