1-(morpholin-4-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 393029
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-16-2-3-17(21)19(22)15(16)13-23-7-5-14(6-8-23)1-4-18(25)24-9-11-26-12-10-24/h2-3,14H,1,4-13H2
• InChIKey: IIPHGXKAEHLUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}propan-1-one
• 别名: 4-{3-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0119553
• LogD (pH = 7.4): 2.3397403
• Log P: 2.4709382
• 摩尔折射率: 93.498 cm^3
• 极化性: 35.35357 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5