N-(1-benzylpyrrolidin-3-yl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 853761
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(N2CCC(CC2)CCC(=O)NC2CN(Cc3ccccc3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C25H35N5O/c1-19-16-26-20(2)25(27-19)30-14-10-21(11-15-30)8-9-24(31)28-23-12-13-29(18-23)17-22-6-4-3-5-7-22/h3-7,16,21,23H,8-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: KKZLWAMBDBNGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(3,6-dimethyl-2-pyrazinyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.432598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3848018
• LogD (pH = 7.4): 1.3884113
• Log P: 2.3174765
• 摩尔折射率: 125.1445 cm^3
• 极化性: 48.01935 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7