N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(3-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 617332
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C23H29FN4O2/c1-27(15-21-19-8-3-2-4-9-20(19)25-26-21)23(30)17-10-11-22(29)28(14-17)13-16-6-5-7-18(24)12-16/h5-7,12,17H,2-4,8-11,13-15H2,1H3,(H,25,26)
• InChIKey: KFTOGHVDDLSSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(3-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(3-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7458053
• LogD (pH = 7.4): 2.7459161
• Log P: 2.7459176
• 摩尔折射率: 114.1786 cm^3
• 极化性: 42.991936 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.64
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5