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

• ChemBase编号: 522504
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1(nnnc1)CC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1cnnn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H27FN6O/c1-2-25(19(27)14-26-15-21-22-23-26)13-17-6-4-9-24(12-17)10-8-16-5-3-7-18(20)11-16/h3,5,7,11,15,17H,2,4,6,8-10,12-14H2,1H3
• InChIKey: FFJYMOZVANZJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4616776
• LogD (pH = 7.4): 0.26292875
• Log P: 1.5127124
• 摩尔折射率: 115.7377 cm^3
• 极化性: 38.705975 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7