1-(1-methylpiperidin-4-yl)-N-(2-phenylpropan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 425626
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)NC(c1ccccc1)(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC(c1ccccc1)(C)C
• InChI: InChI=1S/C21H33N3O/c1-21(2,18-9-5-4-6-10-18)22-20(25)17-8-7-13-24(16-17)19-11-14-23(3)15-12-19/h4-6,9-10,17,19H,7-8,11-16H2,1-3H3,(H,22,25)
• InChIKey: GXDNHTNVQARGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(2-phenylpropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(2-phenylpropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(1-methyl-1-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.653405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8437638
• LogD (pH = 7.4): -0.5489762
• Log P: 2.284352
• 摩尔折射率: 104.0556 cm^3
• 极化性: 40.77462 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4