1-[2-(dimethylamino)ethyl]-5-(4-phenylpiperidine-1-carbonyl)piperidin-2-one

• ChemBase编号: 397277
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)c2ccccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)14-15-24-16-19(8-9-20(24)25)21(26)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3
• InChIKey: KMLJTYOEBOCXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-(4-phenylpiperidine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-(4-phenylpiperidine-1-carbonyl)piperidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-[(4-phenyl-1-piperidinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4571456
• LogD (pH = 7.4): 0.2981689
• Log P: 1.3975307
• 摩尔折射率: 104.2618 cm^3
• 极化性: 40.43671 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4