methyl 4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 586493
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)CCCc1ccccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-25-20(24)13-5-12-19(23)21-18-11-7-15-22(16-18)14-6-10-17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3,(H,21,23)
• InChIKey: IXLWNTWTWWZXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-oxo-5-{[1-(3-phenylpropyl)-3-piperidinyl]amino}pentanoate

理论计算性质

JChem

• Acid pKa: 15.823483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45119557
• LogD (pH = 7.4): 1.2635845
• Log P: 2.5506253
• 摩尔折射率: 98.8249 cm^3
• 极化性: 38.803974 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9