4-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase编号: 674678
• 分子式: C29H36FN5O
• 平均质量: 489.6274432
• 单一同位素质量: 489.29038902
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C29H36FN5O/c1-34(20-28-25-8-3-2-4-10-27(25)32-33-28)23-15-17-35(18-16-23)24-13-11-21(12-14-24)29(36)31-19-22-7-5-6-9-26(22)30/h5-7,9,11-14,23H,2-4,8,10,15-20H2,1H3,(H,31,36)(H,32,33)
• InChIKey: BLDIWPGZINZJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC传统名: 4-[4-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
• 别名: N-(2-fluorobenzyl)-4-{4-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.189467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3547165
• LogD (pH = 7.4): 4.1189904
• Log P: 4.820633
• 摩尔折射率: 144.6343 cm^3
• 极化性: 53.791054 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 4.95
• LOG S: -7.12
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7