N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 706900
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1cnn(c1)CCC(=O)NCC1CN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(CCn1cncn1)NCC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c23-17(8-10-22-14-18-13-20-22)19-11-15-5-4-9-21(12-15)16-6-2-1-3-7-16/h13-16H,1-12H2,(H,19,23)
• InChIKey: BZOAUIOXGQKNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.711539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2962637
• LogD (pH = 7.4): -1.4923128
• Log P: 1.1745498
• 摩尔折射率: 102.8229 cm^3
• 极化性: 35.15818 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.07
• LOG S: -2.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6