1-({1-[(1-ethylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 533802
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1nc(cn1CC1CCN(CC1)CC)CN1CC(C(=O)N)CCC1
• Canonical SMILES: CCN1CCC(CC1)Cn1nnc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H30N6O/c1-2-21-8-5-14(6-9-21)10-23-13-16(19-20-23)12-22-7-3-4-15(11-22)17(18)24/h13-15H,2-12H2,1H3,(H2,18,24)
• InChIKey: NOBMYNQTBQJHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(1-ethylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({1-[(1-ethylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)piperidine-3-carboxamide
• 别名: 1-({1-[(1-ethylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.810268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7779756
• LogD (pH = 7.4): -1.8332533
• Log P: 0.30938902
• 摩尔折射率: 106.4067 cm^3
• 极化性: 36.60939 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.1
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6