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

• ChemBase编号: 482872
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-23(2)14-18-15-25(22-21-18)13-16-9-11-24(12-10-16)19(26)20-17-7-5-3-4-6-8-17/h15-17H,3-14H2,1-2H3,(H,20,26)
• InChIKey: NFXYLWUYWZLFMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50062865
• LogD (pH = 7.4): 1.7777054
• Log P: 1.8913696
• 摩尔折射率: 115.0678 cm^3
• 极化性: 39.901413 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5