N-[(1-methylpiperidin-4-yl)methyl]-4-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)butanamide

• ChemBase编号: 330245
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCCC1)CCCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCCN1CCCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-25-17-12-22(13-18-25)20-27(19-14-21-8-3-2-4-9-21)24(29)11-7-16-26-15-6-5-10-23(26)28/h2-4,8-9,22H,5-7,10-20H2,1H3
• InChIKey: HXJFARVOOJEJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-4-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)butanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-4-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)butanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-4-(2-oxo-1-piperidinyl)-N-(2-phenylethyl)butanamide

理论计算性质

JChem

• 极化性: 45.965897 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.943582
• LogD (pH = 7.4): 0.67096597
• Log P: 2.2332435
• 摩尔折射率: 118.5469 cm^3

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.45