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

• ChemBase编号: 613664
• 分子式: C21H29FN6O2
• 平均质量: 416.4923632
• 单一同位素质量: 416.23360242
• SMILES: n1(nnnc1)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cn1cnnn1
• InChI: InChI=1S/C21H29FN6O2/c22-20-6-2-1-4-18(20)13-26-9-7-17(8-10-26)12-27(14-19-5-3-11-30-19)21(29)15-28-16-23-24-25-28/h1-2,4,6,16-17,19H,3,5,7-15H2
• InChIKey: LNHIWAQWQFHSJF-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)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2454803
• LogD (pH = 7.4): 0.5211043
• Log P: 1.2442755
• 摩尔折射率: 124.5876 cm^3
• 极化性: 42.450485 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.55
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8