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

• ChemBase编号: 526083
• 分子式: C18H21ClFN5O
• 平均质量: 377.8436432
• 单一同位素质量: 377.14186622
• SMILES: c1(nnn(c1)C1CCN(Cc2c(F)cccc2Cl)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1c(F)cccc1Cl)NC1CC1
• InChI: InChI=1S/C18H21ClFN5O/c19-15-2-1-3-16(20)14(15)10-24-8-6-13(7-9-24)25-11-17(22-23-25)18(26)21-12-4-5-12/h1-3,11-13H,4-10H2,(H,21,26)
• InChIKey: FINCRXQVTDYINS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89806324
• LogD (pH = 7.4): 2.28726
• Log P: 2.4439871
• 摩尔折射率: 109.2176 cm^3
• 极化性: 36.88023 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5