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

• ChemBase编号: 691893
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)Cc2cnccc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c1-2-25-12-4-6-20(25)17-24-21(27)8-7-18-9-13-26(14-10-18)22(28)15-19-5-3-11-23-16-19/h3,5,11,16,18,20H,2,4,6-10,12-15,17H2,1H3,(H,24,27)
• InChIKey: AJLSJYRLLHYMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.946916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1968958
• LogD (pH = 7.4): -0.45708358
• Log P: 0.99776244
• 摩尔折射率: 111.0801 cm^3
• 极化性: 43.219196 Å^3
• 极化表面积: 65.54 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: 2.75
• LOG S: -2.79
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7