N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 348873
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCC(=O)c2ccccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-23-14-11-19(12-15-23)24-13-5-8-18(16-24)22-21(26)10-9-20(25)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,26)
• InChIKey: JZMOUUMKTBWFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.936419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0352023
• LogD (pH = 7.4): -0.5454743
• Log P: 1.2835047
• 摩尔折射率: 104.7544 cm^3
• 极化性: 40.81056 Å^3
• 极化表面积: 52.65 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6