N-(dicyclopropylmethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 642289
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C(=O)(NC(C1CC1)C1CC1)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C19H33N3O/c1-21-11-8-17(9-12-21)22-10-2-3-16(13-22)19(23)20-18(14-4-5-14)15-6-7-15/h14-18H,2-13H2,1H3,(H,20,23)
• InChIKey: JFJHESKPNQNPGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.002047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.643709
• LogD (pH = 7.4): -1.4034733
• Log P: 1.4836488
• 摩尔折射率: 93.9402 cm^3
• 极化性: 37.072514 Å^3
• 极化表面积: 35.58 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: 1.8
• LOG S: -2.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5