N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 432244
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cnc(cc1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H34N4O2/c1-3-25-12-4-5-20(25)16-24-21(27)9-7-18-10-13-26(14-11-18)22(28)19-8-6-17(2)23-15-19/h6,8,15,18,20H,3-5,7,9-14,16H2,1-2H3,(H,24,27)
• InChIKey: SAFZLEFKJOXZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.664752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9933707
• LogD (pH = 7.4): -0.30510637
• Log P: 1.1489673
• 摩尔折射率: 111.6202 cm^3
• 极化性: 42.92982 Å^3
• 极化表面积: 65.54 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: 1.72
• LOG S: -3.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6