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

• ChemBase编号: 415303
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N5O2/c1-19(28-13-15-32-16-14-28)20-9-11-29(12-10-20)25(31)24-18-30(27-26-24)17-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,18-20H,9-17H2,1H3
• InChIKey: IDUSFYFVFVZLON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5109766
• LogD (pH = 7.4): 2.2843864
• Log P: 3.1035042
• 摩尔折射率: 136.6434 cm^3
• 极化性: 48.979004 Å^3
• 极化表面积: 63.49 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: 2.3
• LOG S: -2.93
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5