N-(3,4-difluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 427834
• 分子式: C20H20F2N6O
• 平均质量: 398.4092064
• 单一同位素质量: 398.16666573
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N6O/c21-18-8-7-16(10-19(18)22)24-17-2-1-9-27(12-17)20(29)15-5-3-14(4-6-15)11-28-13-23-25-26-28/h3-8,10,13,17,24H,1-2,9,11-12H2
• InChIKey: BTELGUXZWHEUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3879955
• LogD (pH = 7.4): 2.4004831
• Log P: 2.4006445
• 摩尔折射率: 118.9458 cm^3
• 极化性: 38.22545 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5