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

• ChemBase编号: 415661
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(nnnc1)CC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)Cn1cnnn1
• InChI: InChI=1S/C18H25FN6O/c1-23(18(26)13-25-14-20-21-22-25)11-15-5-4-9-24(12-15)10-8-16-6-2-3-7-17(16)19/h2-3,6-7,14-15H,4-5,8-13H2,1H3
• InChIKey: DQQFKSQMEZPMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-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): -1.8331513
• LogD (pH = 7.4): -0.11364873
• Log P: 1.1559044
• 摩尔折射率: 110.9891 cm^3
• 极化性: 36.873974 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7