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

• ChemBase编号: 317936
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: c1(noc2c1CCCC2)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-29(23(31)22-20-9-2-3-10-21(20)32-28-22)15-18-7-5-12-30(16-18)13-11-17-6-4-8-19(14-17)24(25,26)27/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3
• InChIKey: KYKCKHBXJQOHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)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): 1.5071088
• LogD (pH = 7.4): 3.1419244
• Log P: 4.6579285
• 摩尔折射率: 119.0251 cm^3
• 极化性: 43.574127 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.72
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6