N-(1-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 529813
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C(=O)(N1CCCC1)NC1CN(CC2=CCCN(C2)CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCC=C(C1)CN1CCCC(C1)NC(=O)N1CCCC1
• InChI: InChI=1S/C18H31N5O2/c19-17(24)14-22-7-3-5-15(12-22)11-21-8-4-6-16(13-21)20-18(25)23-9-1-2-10-23/h5,16H,1-4,6-14H2,(H2,19,24)(H,20,25)
• InChIKey: QFQRPUWMBFYDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-{[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}piperidin-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-{[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}piperidin-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.248337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8516462
• LogD (pH = 7.4): -1.7251488
• Log P: -0.81606984
• 摩尔折射率: 99.3989 cm^3
• 极化性: 38.069275 Å^3
• 极化表面积: 81.91 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: 2
• Log P: 0.68
• LOG S: -2.33
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5