3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-N-cycloheptylpiperidine-1-carboxamide

• ChemBase编号: 469084
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1nc(cn1CC1CN(C(=O)NC2CCCCCC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(C)(C)C)NC1CCCCCC1
• InChI: InChI=1S/C20H35N5O/c1-20(2,3)18-15-25(23-22-18)14-16-9-8-12-24(13-16)19(26)21-17-10-6-4-5-7-11-17/h15-17H,4-14H2,1-3H3,(H,21,26)
• InChIKey: XMWWDLYGONEBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-N-cycloheptylpiperidine-1-carboxamide
• IUPAC传统名: 3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-N-cycloheptylpiperidine-1-carboxamide
• 别名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-N-cycloheptylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.940982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8409593
• LogD (pH = 7.4): 3.8409643
• Log P: 3.8409643
• 摩尔折射率: 115.2424 cm^3
• 极化性: 40.218227 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4