1-(methoxymethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclobutane-1-carboxamide

• ChemBase编号: 364137
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(C1(COC)CCC1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c1-23-14-18(8-4-9-18)17(22)20-15-6-11-21(12-7-15)13-16-5-2-3-10-19-16/h2-3,5,10,15H,4,6-9,11-14H2,1H3,(H,20,22)
• InChIKey: KPUYKSWXSFSSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.454716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74252886
• LogD (pH = 7.4): 0.7418347
• Log P: 0.95120096
• 摩尔折射率: 89.7743 cm^3
• 极化性: 35.33601 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6