2-[(3-methoxyphenyl)amino]-N-[2-(piperidin-1-yl)ethyl]butanamide

• ChemBase编号: 439501
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCN1CCCCC1
• Canonical SMILES: CCC(C(=O)NCCN1CCCCC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H29N3O2/c1-3-17(20-15-8-7-9-16(14-15)23-2)18(22)19-10-13-21-11-5-4-6-12-21/h7-9,14,17,20H,3-6,10-13H2,1-2H3,(H,19,22)
• InChIKey: AHKLFASWKIGHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[2-(piperidin-1-yl)ethyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[2-(piperidin-1-yl)ethyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(2-piperidin-1-ylethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.678939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5482301
• LogD (pH = 7.4): 1.2248871
• Log P: 2.1433668
• 摩尔折射率: 94.6975 cm^3
• 极化性: 36.249176 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.34
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8