2-(4-chloro-2-methylphenoxy)-1-{4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 352743
• 分子式: C22H28ClN5O4
• 平均质量: 461.94182
• 单一同位素质量: 461.18298208
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H28ClN5O4/c1-15-13-17(23)3-4-20(15)32-16(2)21(29)26-7-5-18(6-8-26)28-14-19(24-25-28)22(30)27-9-11-31-12-10-27/h3-4,13-14,16,18H,5-12H2,1-2H3
• InChIKey: AHILAIOVGSNSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{4-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{4-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(1-{1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 17.290983
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9424065
• LogD (pH = 7.4): 1.9424067
• Log P: 1.9424067
• 摩尔折射率: 130.917 cm^3
• 极化性: 45.65457 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.41
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5