N-(2-methylbutyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 679192
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(CC)C)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H38N4O/c1-4-18(2)16-24-23(28)20-8-14-27(15-9-20)22-10-12-26(13-11-22)17-21-7-5-6-19(3)25-21/h5-7,18,20,22H,4,8-17H2,1-3H3,(H,24,28)
• InChIKey: JYKBEXYKQYFNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylbutyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-methylbutyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methylbutyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.150103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9002963
• LogD (pH = 7.4): -0.28776455
• Log P: 2.1153343
• 摩尔折射率: 115.4102 cm^3
• 极化性: 45.314865 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6