N-cyclopropyl-1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 677262
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C#Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C23H29N3O2/c27-22(9-6-18-4-2-1-3-5-18)26-16-12-21(13-17-26)25-14-10-19(11-15-25)23(28)24-20-7-8-20/h1-5,19-21H,7-8,10-17H2,(H,24,28)
• InChIKey: BOBYYENQXFAMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(3-phenyl-2-propynoyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4824203
• LogD (pH = 7.4): 0.05036601
• Log P: 1.7748281
• 摩尔折射率: 107.827 cm^3
• 极化性: 42.283794 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: 0.19
• LOG S: -4.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5