1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 672869
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2c(c(ccc2F)OC)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCC(CC1)n1nnc(c1)C1CC1)F
• InChI: InChI=1S/C18H22ClFN4O/c1-25-17-5-4-15(20)14(18(17)19)10-23-8-6-13(7-9-23)24-11-16(21-22-24)12-2-3-12/h4-5,11-13H,2-3,6-10H2,1H3
• InChIKey: NVUHBUYNYBTDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine
• 别名: 1-(2-chloro-6-fluoro-3-methoxybenzyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8438865
• LogD (pH = 7.4): 3.148809
• Log P: 3.271751
• 摩尔折射率: 106.8572 cm^3
• 极化性: 36.460686 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.21
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5