2-[1-({1-[(1S,2R)-2-butylcyclopropanecarbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

• ChemBase编号: 753216
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: [C@H]1(C(=O)N2CCC(Cn3nnc(c3)C(N)(C)C)CC2)C[C@H]1CCCC
• Canonical SMILES: CCCC[C@@H]1C[C@@H]1C(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H33N5O/c1-4-5-6-15-11-16(15)18(25)23-9-7-14(8-10-23)12-24-13-17(21-22-24)19(2,3)20/h13-16H,4-12,20H2,1-3H3/t15-,16+/m1/s1
• InChIKey: MWKCFFUNXATKRH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[(1S,2R)-2-butylcyclopropanecarbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine
• IUPAC传统名: 2-[1-({1-[(1S,2R)-2-butylcyclopropanecarbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-amine
• 别名: (1-{1-[(1-{[(1S*,2R*)-2-butylcyclopropyl]carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)a

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4758927
• LogD (pH = 7.4): 1.0025058
• Log P: 2.343823
• 摩尔折射率: 110.7679 cm^3
• 极化性: 38.76 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7