N-[2-(2-methylphenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 377639
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(CC(C(=O)NCCc2c(C)cccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCc1ccccc1C
• InChI: InChI=1S/C23H37N3O/c1-18(2)25-15-11-22(12-16-25)26-14-6-9-21(17-26)23(27)24-13-10-20-8-5-4-7-19(20)3/h4-5,7-8,18,21-22H,6,9-17H2,1-3H3,(H,24,27)
• InChIKey: HIJHUCLSBPVEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylphenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[2-(2-methylphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[2-(2-methylphenyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.965176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4018755
• LogD (pH = 7.4): 0.04186049
• Log P: 3.1626658
• 摩尔折射率: 113.9622 cm^3
• 极化性: 44.38914 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: 3.46
• LOG S: -3.37
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5