N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 686072
• 分子式: C20H29FN6O2
• 平均质量: 404.4816632
• 单一同位素质量: 404.23360242
• SMILES: n1nn(cn1)CCC(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1cnnn1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN6O2/c1-29-13-12-26(20(28)8-11-27-16-22-23-24-27)14-17-6-9-25(10-7-17)15-18-4-2-3-5-19(18)21/h2-5,16-17H,6-15H2,1H3
• InChIKey: FHOREHHPURURRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4740323
• LogD (pH = 7.4): 0.2925525
• Log P: 1.0157237
• 摩尔折射率: 122.0758 cm^3
• 极化性: 41.334698 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.19
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9