N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclohexanecarboxamide

• ChemBase编号: 498124
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(CC(CN(C(=O)C2CCCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-20(19(22)17-8-4-2-5-9-17)14-16-12-13-21(15-16)18-10-6-3-7-11-18/h3,6-7,10-11,16-17H,2,4-5,8-9,12-15H2,1H3
• InChIKey: UNCFIZYIAGBASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclohexanecarboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]cyclohexanecarboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3545618
• LogD (pH = 7.4): 3.5038037
• Log P: 3.506081
• 摩尔折射率: 91.5293 cm^3
• 极化性: 35.170277 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4