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

• ChemBase编号: 466908
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H29FN6O/c1-29(24(32)22-10-8-19(9-11-22)17-31-18-26-27-28-31)15-20-5-4-13-30(16-20)14-12-21-6-2-3-7-23(21)25/h2-3,6-11,18,20H,4-5,12-17H2,1H3
• InChIKey: ZNHWEYPVNUKNFX-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-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08087465
• LogD (pH = 7.4): 1.8038777
• Log P: 3.059977
• 摩尔折射率: 136.7733 cm^3
• 极化性: 46.13313 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: 2.77
• LOG S: -3.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8