N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 587684
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: c1(noc2c1CCCC2)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H30FN3O2/c1-26(23(28)22-19-9-3-5-11-21(19)29-25-22)15-17-7-6-13-27(16-17)14-12-18-8-2-4-10-20(18)24/h2,4,8,10,17H,3,5-7,9,11-16H2,1H3
• InChIKey: GSJKXTKVHCJBGD-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-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0226935
• LogD (pH = 7.4): 2.7684476
• Log P: 3.9227817
• 摩尔折射率: 113.2678 cm^3
• 极化性: 42.197 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6