1-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 478817
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(CC(C(=O)NCc2ccncc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H28N4O/c1-21-11-6-17(7-12-21)22-10-2-3-16(14-22)18(23)20-13-15-4-8-19-9-5-15/h4-5,8-9,16-17H,2-3,6-7,10-14H2,1H3,(H,20,23)
• InChIKey: FSLNUVZNTIMCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5841055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8609276
• LogD (pH = 7.4): -2.589078
• Log P: 0.36952785
• 摩尔折射率: 92.8417 cm^3
• 极化性: 36.171955 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4