N-benzyl-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 409654
• 分子式: C23H34N2O
• 平均质量: 354.52886
• 单一同位素质量: 354.26711372
• SMILES: C(=O)(N(Cc1ccccc1)C)CCC1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H34N2O/c1-24(18-21-8-4-2-5-9-21)23(26)13-12-20-14-16-25(17-15-20)19-22-10-6-3-7-11-22/h2-6,8-9,20,22H,7,10-19H2,1H3
• InChIKey: NQVQXLBXBPFMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-methylpropanamide
• 别名: N-benzyl-3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.52352977
• LogD (pH = 7.4): 1.0007368
• Log P: 4.0136943
• 摩尔折射率: 110.6359 cm^3
• 极化性: 42.70856 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7