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

• ChemBase编号: 792398
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(cc(cc2)Cl)OC)CC1)C1CC1
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H23ClN4O2/c1-26-18-10-15(20)4-5-16(18)19(25)23-8-6-13(7-9-23)11-24-12-17(21-22-24)14-2-3-14/h4-5,10,12-14H,2-3,6-9,11H2,1H3
• InChIKey: AYIAIDMLFJURCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9462414
• LogD (pH = 7.4): 2.9462454
• Log P: 2.9462454
• 摩尔折射率: 111.7879 cm^3
• 极化性: 38.083202 Å^3
• 极化表面积: 60.25 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: 2.25
• LOG S: -3.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5