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

• ChemBase编号: 661264
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C23H27N5OS/c29-23(27-10-8-20(9-11-27)26-12-14-30-15-13-26)22-17-28(25-24-22)16-19-6-3-5-18-4-1-2-7-21(18)19/h1-7,17,20H,8-16H2
• InChIKey: OOCGXDXJPYASKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.053155813
• LogD (pH = 7.4): 1.7013189
• Log P: 2.8059876
• 摩尔折射率: 133.6922 cm^3
• 极化性: 47.6703 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4