{1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 375821
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c20-12-17-13-24(22-21-17)18-7-9-23(10-8-18)19(25)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,13,16,18H,5-12,20H2
• InChIKey: GXYHHVPTSJUXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• 别名: ({1-[1-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2111603
• LogD (pH = 7.4): 0.45443758
• Log P: 1.352761
• 摩尔折射率: 108.1283 cm^3
• 极化性: 37.38098 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.66
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3