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

• ChemBase编号: 383902
• 分子式: C23H32FN5O2
• 平均质量: 429.5308832
• 单一同位素质量: 429.25400351
• SMILES: n1cnn(c1)CCC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCn1cncn1
• InChI: InChI=1S/C23H32FN5O2/c24-22-6-2-1-4-20(22)15-27-10-7-19(8-11-27)14-28(16-21-5-3-13-31-21)23(30)9-12-29-18-25-17-26-29/h1-2,4,6,17-19,21H,3,5,7-16H2
• InChIKey: BLHYRVIJYHXIJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6468361
• LogD (pH = 7.4): 1.1199884
• Log P: 1.8431628
• 摩尔折射率: 129.8879 cm^3
• 极化性: 45.119003 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.44
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9