N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2,3,6-trifluorophenyl)acetamide

• ChemBase编号: 787867
• 分子式: C22H31F3N2O3
• 平均质量: 428.4883496
• 单一同位素质量: 428.22867752
• SMILES: c1(CC(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)c(c(ccc1F)F)F
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1c(F)ccc(c1F)F)CC1CCCO1
• InChI: InChI=1S/C22H31F3N2O3/c1-29-12-10-26-8-6-16(7-9-26)14-27(15-17-3-2-11-30-17)21(28)13-18-19(23)4-5-20(24)22(18)25/h4-5,16-17H,2-3,6-15H2,1H3
• InChIKey: OQSZXAGZPHZMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56723434
• LogD (pH = 7.4): 1.0974841
• Log P: 2.5385299
• 摩尔折射率: 109.1977 cm^3
• 极化性: 41.57056 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 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: -2.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8