N-cyclopropyl-1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 756783
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3c(C)cccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccccc1C)NC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-17-5-2-3-6-18(17)15-22(27)25-13-10-21(11-14-25)26-12-4-7-19(16-26)23(28)24-20-8-9-20/h2-3,5-6,19-21H,4,7-16H2,1H3,(H,24,28)
• InChIKey: DHSCFKALVGEVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-methylphenyl)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4679788
• LogD (pH = 7.4): -0.1421507
• Log P: 1.9029472
• 摩尔折射率: 111.6315 cm^3
• 极化性: 43.313313 Å^3
• 极化表面积: 52.65 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: 3.22
• LOG S: -3.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5