3-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 578202
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(ncc(CN2CC(CCC(=O)N)CCC2)cn1)N1CCCCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H29N5O/c19-17(24)7-6-15-5-4-8-22(13-15)14-16-11-20-18(21-12-16)23-9-2-1-3-10-23/h11-12,15H,1-10,13-14H2,(H2,19,24)
• InChIKey: QKUYXWKNPUKNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)propanamide
• 别名: 3-(1-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.155294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8456569
• LogD (pH = 7.4): 0.9166015
• Log P: 1.6056201
• 摩尔折射率: 97.0848 cm^3
• 极化性: 36.734356 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6