4-[(5-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 472405
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: n1(c(nnc1C1CCN(Cc2c(Cl)cccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1Cl)CN1CCOCC1
• InChI: InChI=1S/C20H28ClN5O/c1-24-19(15-26-10-12-27-13-11-26)22-23-20(24)16-6-8-25(9-7-16)14-17-4-2-3-5-18(17)21/h2-5,16H,6-15H2,1H3
• InChIKey: FGEWGKLEYZTCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(2-chlorobenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62078214
• LogD (pH = 7.4): 1.2054752
• Log P: 1.8522713
• 摩尔折射率: 110.6543 cm^3
• 极化性: 41.95129 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.19
• LOG S: -2.9
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5