1-(carbamoylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 634504
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(CC(=O)N)CCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C14H23N5O3/c1-22-9-12-5-11(17-18-12)6-16-14(21)10-3-2-4-19(7-10)8-13(15)20/h5,10H,2-4,6-9H2,1H3,(H2,15,20)(H,16,21)(H,17,18)
• InChIKey: SVDSADUQTTXHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.776484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.621882
• LogD (pH = 7.4): -1.9669689
• Log P: -1.5871314
• 摩尔折射率: 82.0641 cm^3
• 极化性: 31.358423 Å^3
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.77
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7