N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 382999
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CC(NC(=O)CCc2nccnc2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1cnccn1
• InChI: InChI=1S/C19H30N4O/c24-19(9-8-17-13-20-10-11-21-17)22-18-7-4-12-23(15-18)14-16-5-2-1-3-6-16/h10-11,13,16,18H,1-9,12,14-15H2,(H,22,24)
• InChIKey: VXOPCPCHRBLASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.476834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8235843
• LogD (pH = 7.4): -0.40993193
• Log P: 1.5093596
• 摩尔折射率: 94.9232 cm^3
• 极化性: 37.43415 Å^3
• 极化表面积: 58.12 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: 2.27
• LOG S: -3.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6