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

• ChemBase编号: 608631
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(c(cc2)OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C16H21ClN4O/c1-20-11-18-19-16(20)13-5-7-21(8-6-13)10-12-3-4-15(22-2)14(17)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
• InChIKey: QWGNBEJFDBRDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.284587
• LogD (pH = 7.4): 1.4215708
• Log P: 1.8985373
• 摩尔折射率: 90.1733 cm^3
• 极化性: 33.795776 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.14
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4