4-(1-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 535259
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(ncnn1CC)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C16H29N5O/c1-3-21-16(17-13-18-21)12-19-6-4-15(5-7-19)14(2)20-8-10-22-11-9-20/h13-15H,3-12H2,1-2H3
• InChIKey: LEEBSXNFLCOLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.194744
• LogD (pH = 7.4): -0.3576114
• Log P: 0.77143884
• 摩尔折射率: 100.5162 cm^3
• 极化性: 34.24193 Å^3
• 极化表面积: 46.42 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: 0.73
• LOG S: -1.06
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5