N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 605941
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3cnccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H34N4O/c1-2-25-12-4-6-20(25)16-23-21(26)8-7-18-9-13-24(14-10-18)17-19-5-3-11-22-15-19/h3,5,11,15,18,20H,2,4,6-10,12-14,16-17H2,1H3,(H,23,26)
• InChIKey: MAIYGYKMLQNKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.950287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5024977
• LogD (pH = 7.4): -1.1477208
• Log P: 1.6610014
• 摩尔折射率: 106.6996 cm^3
• 极化性: 41.70326 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -1.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7