1-(carbamoylmethyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 537292
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C19H28N4O2/c1-21-10-15-6-5-14(8-17(15)11-21)9-22(2)19(25)16-4-3-7-23(12-16)13-18(20)24/h5-6,8,16H,3-4,7,9-13H2,1-2H3,(H2,20,24)
• InChIKey: SBXQLDVBSRBEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.03746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.152084
• LogD (pH = 7.4): -0.7618552
• Log P: 0.14773497
• 摩尔折射率: 99.4483 cm^3
• 极化性: 38.26828 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.84
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5