4-(1-{1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 404014
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C(C2CCN(Cc3c(cc(cc3)F)C)CC2)C)CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H29FN2O/c1-15-13-19(20)4-3-18(15)14-21-7-5-17(6-8-21)16(2)22-9-11-23-12-10-22/h3-4,13,16-17H,5-12,14H2,1-2H3
• InChIKey: ZFTOVZCHGQVQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-{1-[1-(4-fluoro-2-methylbenzyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3020074
• LogD (pH = 7.4): 1.0980272
• Log P: 3.2562473
• 摩尔折射率: 93.6207 cm^3
• 极化性: 36.124725 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.95
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4