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

• ChemBase编号: 647340
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H36N4O2/c1-2-26-15-3-4-21(26)18-25-22(28)7-5-20-11-16-27(17-12-20)23(29)8-6-19-9-13-24-14-10-19/h9-10,13-14,20-21H,2-8,11-12,15-18H2,1H3,(H,25,28)
• InChIKey: ODCBJGZBAGWWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.962844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.787859
• LogD (pH = 7.4): -0.013109035
• Log P: 1.4423311
• 摩尔折射率: 115.6811 cm^3
• 极化性: 45.061665 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8