N-(2-methylprop-2-en-1-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 767220
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC(=C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCC(=C)C
• InChI: InChI=1S/C24H37N3O/c1-20(2)19-25-24(28)22-10-17-27(18-11-22)23-12-15-26(16-13-23)14-6-9-21-7-4-3-5-8-21/h3-5,7-8,22-23H,1,6,9-19H2,2H3,(H,25,28)
• InChIKey: RQDTYJGNVCUSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-methyl-2-propen-1-yl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.931794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3515463
• LogD (pH = 7.4): 0.16603601
• Log P: 3.1391337
• 摩尔折射率: 117.9533 cm^3
• 极化性: 46.000313 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8