2-{1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 672512
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1CCC(CC1)C(C)(C)C)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C21H37N5O/c1-20(2,3)16-8-6-15(7-9-16)19(27)25-12-10-17(11-13-25)26-14-18(23-24-26)21(4,5)22/h14-17H,6-13,22H2,1-5H3
• InChIKey: SXVHBJUZRCRGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: 2-(1-{1-[(4-tert-butylcyclohexyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09610412
• LogD (pH = 7.4): 1.5758593
• Log P: 2.9148571
• 摩尔折射率: 119.5746 cm^3
• 极化性: 42.521595 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 11