3-acetamido-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 517625
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)20-18-8-11-23(14-18)19(25)21-17-7-5-6-16(12-17)13-22-9-3-2-4-10-22/h5-7,12,18H,2-4,8-11,13-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KTEBKHQPXDHLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.32692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9550097
• LogD (pH = 7.4): -0.25676724
• Log P: 1.0865903
• 摩尔折射率: 100.036 cm^3
• 极化性: 37.874577 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.26
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4