N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(1-methylcyclopropyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 368616
• 分子式: C25H37FN2O2
• 平均质量: 416.5718832
• 单一同位素质量: 416.28390665
• SMILES: N(C(=O)CCC1(CC1)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCC1(C)CC1
• InChI: InChI=1S/C25H37FN2O2/c1-25(12-13-25)11-8-24(29)28(19-22-6-4-16-30-22)17-20-9-14-27(15-10-20)18-21-5-2-3-7-23(21)26/h2-3,5,7,20,22H,4,6,8-19H2,1H3
• InChIKey: GJLBZXJIXOZYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(1-methylcyclopropyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-(1-methylcyclopropyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(1-methylcyclopropyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4134905
• LogD (pH = 7.4): 3.180077
• Log P: 3.9032483
• 摩尔折射率: 118.6625 cm^3
• 极化性: 46.205963 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9