2-(3-chlorophenoxy)-1-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 333789
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(Oc2cc(Cl)ccc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H26ClN5O3/c1-15(30-18-6-4-5-16(22)13-18)20(28)26-11-7-17(8-12-26)27-14-19(23-24-27)21(29)25-9-2-3-10-25/h4-6,13-15,17H,2-3,7-12H2,1H3
• InChIKey: ZWMAHQUNLMDLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-{4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-{4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[2-(3-chlorophenoxy)propanoyl]-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• Acid pKa: 17.291426
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.053283
• LogD (pH = 7.4): 2.0532832
• Log P: 2.0532832
• 摩尔折射率: 124.3423 cm^3
• 极化性: 43.173286 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.02
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5