N-({1-[2-(carbamoylamino)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylcyclohexanecarboxamide

• ChemBase编号: 453612
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(N(CC1=CCCN(C1)CCNC(=O)N)C)C1CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCC1)CC1=CCCN(C1)CCNC(=O)N
• InChI: InChI=1S/C17H30N4O2/c1-20(16(22)15-7-3-2-4-8-15)12-14-6-5-10-21(13-14)11-9-19-17(18)23/h6,15H,2-5,7-13H2,1H3,(H3,18,19,23)
• InChIKey: OCAYKFKJVIRVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(carbamoylamino)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylcyclohexanecarboxamide
• IUPAC传统名: N-({1-[2-(carbamoylamino)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylcyclohexanecarboxamide
• 别名: N-[(1-{2-[(aminocarbonyl)amino]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.281755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5588866
• LogD (pH = 7.4): 0.11788515
• Log P: 0.5345719
• 摩尔折射率: 92.4199 cm^3
• 极化性: 35.42612 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.98
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6