4-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 730113
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: c1(nnn(c1)C1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1c(F)cccc1Cl)N1CCOCC1
• InChI: InChI=1S/C19H23ClFN5O2/c20-16-2-1-3-17(21)15(16)12-24-6-4-14(5-7-24)26-13-18(22-23-26)19(27)25-8-10-28-11-9-25/h1-3,13-14H,4-12H2
• InChIKey: MCOKRMLCZQKVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4385995
• LogD (pH = 7.4): 1.8271763
• Log P: 1.9835982
• 摩尔折射率: 115.9776 cm^3
• 极化性: 39.445953 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.48
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4