1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{[(2-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 564797
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CN(Cc2c(F)cccc2)C)CCC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H29FN4O/c1-25(14-18-5-2-3-7-20(18)23)16-21(28)26-11-4-6-19(15-26)22-24-10-12-27(22)13-17-8-9-17/h2-3,5,7,10,12,17,19H,4,6,8-9,11,13-16H2,1H3
• InChIKey: XTEMEFYWNNTLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{[(2-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-{[(2-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: (2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)(2-fluorobenzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0783952
• LogD (pH = 7.4): 2.5480442
• Log P: 2.610195
• 摩尔折射率: 108.3937 cm^3
• 极化性: 41.52465 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7