1-[(2S)-oxolane-2-carbonyl]-4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 575087
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n(cc(n1)CN1CCCCC1)C1CCN(C(=O)[C@H]2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCCCC1)[C@@H]1CCCO1
• InChI: InChI=1S/C18H29N5O2/c24-18(17-5-4-12-25-17)22-10-6-16(7-11-22)23-14-15(19-20-23)13-21-8-2-1-3-9-21/h14,16-17H,1-13H2/t17-/m0/s1
• InChIKey: XYYSPARHGXZSJJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-oxolane-2-carbonyl]-4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(2S)-oxolane-2-carbonyl]-4-[4-(piperidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-[(2S)-tetrahydrofuran-2-ylcarbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.952232
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0613507
• LogD (pH = 7.4): 0.39761847
• Log P: 0.5907975
• 摩尔折射率: 106.9429 cm^3
• 极化性: 36.9839 Å^3
• 极化表面积: 63.49 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: 0.07
• LOG S: -3.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4