N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 547107
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2CCOCC2)cccn1
• Canonical SMILES: O=C(C1CCOCC1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-22(17-7-3-2-4-8-17)18-16(6-5-11-20-18)14-21-19(23)15-9-12-24-13-10-15/h5-6,11,15,17H,2-4,7-10,12-14H2,1H3,(H,21,23)
• InChIKey: LFCXYHZBFKEOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)oxane-4-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.55792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.924947
• LogD (pH = 7.4): 2.598551
• Log P: 2.622966
• 摩尔折射率: 96.3253 cm^3
• 极化性: 36.790012 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5