N-({1-[2-(carbamoylamino)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 779929
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: C(=O)(NCC1=CCN(CC1)CCNC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C16H28N4O2/c17-16(22)18-8-11-20-9-6-13(7-10-20)12-19-15(21)14-4-2-1-3-5-14/h6,14H,1-5,7-12H2,(H,19,21)(H3,17,18,22)
• InChIKey: ANYMMVOIZLYPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(carbamoylamino)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)cyclohexanecarboxamide
• 别名: N-[(1-{2-[(aminocarbonyl)amino]ethyl}-1,2,3,6-tetrahydropyridin-4-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.176885
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8302258
• LogD (pH = 7.4): -0.13734697
• Log P: 0.3108958
• 摩尔折射率: 87.5232 cm^3
• 极化性: 33.58758 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 0.35
• LOG S: -1.75
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6