N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 491084
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CC(CNC(=O)C2CCC2)CCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H29N3O/c1-2-15-8-9-18(20-11-15)14-22-10-4-5-16(13-22)12-21-19(23)17-6-3-7-17/h8-9,11,16-17H,2-7,10,12-14H2,1H3,(H,21,23)
• InChIKey: GSVLLUUKXPFGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.635999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46335685
• LogD (pH = 7.4): 2.1153429
• Log P: 2.4929788
• 摩尔折射率: 93.1088 cm^3
• 极化性: 36.41257 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.64
• LOG S: -1.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6