N-(cyclopent-3-en-1-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 860948
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1CC=CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NC1CC=CC1
• InChI: InChI=1S/C24H35N3O/c28-24(25-22-10-4-5-11-22)21-9-6-15-27(19-21)23-13-17-26(18-14-23)16-12-20-7-2-1-3-8-20/h1-5,7-8,21-23H,6,9-19H2,(H,25,28)
• InChIKey: FUNCIGVBSACCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5426197
• LogD (pH = 7.4): -0.12289058
• Log P: 2.8686416
• 摩尔折射率: 117.2834 cm^3
• 极化性: 45.26244 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 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: -4.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6