methyl 4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 486448
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)Cc1ncccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H25N3O3/c1-23-17(22)9-4-8-16(21)19-15-7-5-11-20(13-15)12-14-6-2-3-10-18-14/h2-3,6,10,15H,4-5,7-9,11-13H2,1H3,(H,19,21)
• InChIKey: ITOIZNLPSZCYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-oxo-5-{[1-(2-pyridinylmethyl)-3-piperidinyl]amino}pentanoate

理论计算性质

JChem

• Acid pKa: 15.415624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6163801
• LogD (pH = 7.4): 0.5881551
• Log P: 0.68119484
• 摩尔折射率: 86.7898 cm^3
• 极化性: 34.30657 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7