N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 530702
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1cnn(c1)CCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCn1cncn1
• InChI: InChI=1S/C17H29N5O/c23-17(8-10-22-14-18-13-19-22)20-16-7-4-9-21(12-16)11-15-5-2-1-3-6-15/h13-16H,1-12H2,(H,20,23)
• InChIKey: LXCMCWRSZATQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.553532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8883743
• LogD (pH = 7.4): -0.47448647
• Log P: 1.444808
• 摩尔折射率: 102.6137 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6