1-(2-methyloxolane-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 680524
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)C2(OCCC2)C)CC1
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-18(7-4-12-25-18)17(24)22-10-5-16(6-11-22)23-14-15(19-20-23)13-21-8-2-3-9-21/h14,16H,2-13H2,1H3
• InChIKey: HXNQDNIHTUXMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxolane-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(2-methyloxolane-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(2-methyltetrahydrofuran-2-yl)carbonyl]-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.193578
• LogD (pH = 7.4): 0.33678558
• Log P: 0.5789947
• 摩尔折射率: 107.0552 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: 0.03
• LOG S: -3.07
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4