methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(propan-2-yl)amine

• ChemBase编号: 542562
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1n(cc(n1)CN(C(C)C)C)C1CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnn(c1)C1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C17H29N5O2/c1-13(2)20(3)10-15-11-22(19-18-15)16-4-7-21(8-5-16)17(23)14-6-9-24-12-14/h11,13-14,16H,4-10,12H2,1-3H3
• InChIKey: XPCIMJREFMLNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl(methyl)({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-methyl-N-({1-[1-(tetrahydrofuran-3-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7263589
• LogD (pH = 7.4): -0.116477594
• Log P: 0.20252672
• 摩尔折射率: 104.2243 cm^3
• 极化性: 35.86853 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: 5
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5