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

• ChemBase编号: 524717
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(c(cc3)F)F)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-17-3-1-16(13-18(17)21)14-22-7-5-15(6-8-22)2-4-19(24)23-9-11-25-12-10-23/h1,3,13,15H,2,4-12,14H2
• InChIKey: IACGWOBWNDNWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(3,4-difluorobenzyl)-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): -0.054066397
• LogD (pH = 7.4): 1.6980371
• Log P: 2.3282363
• 摩尔折射率: 93.2816 cm^3
• 极化性: 35.600895 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: 2.4
• LOG S: -2.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5