4-{1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 727036
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1ccccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(c1ccccc1)CCN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H31N5O2/c1-18(19-5-3-2-4-6-19)7-10-25-11-8-20(9-12-25)27-17-21(23-24-27)22(28)26-13-15-29-16-14-26/h2-6,17-18,20H,7-16H2,1H3
• InChIKey: BODZKKMCGPBGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(3-phenylbutyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• 别名: 4-({1-[1-(3-phenylbutyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.090472
• LogD (pH = 7.4): 0.2923837
• Log P: 2.2571006
• 摩尔折射率: 124.861 cm^3
• 极化性: 43.24606 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6