methyl 1-{2-[(3-methoxyphenyl)amino]butanoyl}piperidine-4-carboxylate

• ChemBase编号: 777337
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C(Nc1cccc(c1)OC)CC
• InChI: InChI=1S/C18H26N2O4/c1-4-16(19-14-6-5-7-15(12-14)23-2)17(21)20-10-8-13(9-11-20)18(22)24-3/h5-7,12-13,16,19H,4,8-11H2,1-3H3
• InChIKey: NPKNJKPBTVVXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[(3-methoxyphenyl)amino]butanoyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-[(3-methoxyphenyl)amino]butanoyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-[(3-methoxyphenyl)amino]butanoyl}piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.663829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7169253
• LogD (pH = 7.4): 1.7170354
• Log P: 1.7170368
• 摩尔折射率: 92.5841 cm^3
• 极化性: 35.506565 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7