N3-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 688965
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)N)CC(C(=O)NCc2cc(CN3CCCC3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H28N4O2/c20-19(25)23-10-4-7-17(14-23)18(24)21-12-15-5-3-6-16(11-15)13-22-8-1-2-9-22/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H2,20,25)(H,21,24)
• InChIKey: GRFVIEBZBHNHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(1-pyrrolidinylmethyl)benzyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.406914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5145762
• LogD (pH = 7.4): -1.068209
• Log P: 0.8009372
• 摩尔折射率: 98.5791 cm^3
• 极化性: 37.88412 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.61
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5