1-({1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane

• ChemBase编号: 382829
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(C(CC2CC2)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)CN1CCCCCC1)CC1CC1
• InChI: InChI=1S/C20H35N5/c1-17(14-18-6-7-18)24-12-8-20(9-13-24)25-16-19(21-22-25)15-23-10-4-2-3-5-11-23/h16-18,20H,2-15H2,1H3
• InChIKey: VMNANOFXDXSJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane
• IUPAC传统名: 1-({1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)azepane
• 别名: 1-({1-[1-(2-cyclopropyl-1-methylethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.588394
• LogD (pH = 7.4): 0.09891664
• Log P: 2.9286067
• 摩尔折射率: 114.5718 cm^3
• 极化性: 40.19525 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.21
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7