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

• ChemBase编号: 456660
• 分子式: C21H31ClN4O2
• 平均质量: 406.94944
• 单一同位素质量: 406.21355393
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cc(ncc1)Cl
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C21H31ClN4O2/c1-2-25-11-3-4-18(25)15-24-20(27)6-5-16-8-12-26(13-9-16)21(28)17-7-10-23-19(22)14-17/h7,10,14,16,18H,2-6,8-9,11-13,15H2,1H3,(H,24,27)
• InChIKey: KNEROWNZFXBVPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2718059
• LogD (pH = 7.4): 0.38811976
• Log P: 1.8418189
• 摩尔折射率: 112.8948 cm^3
• 极化性: 43.114296 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: 1.97
• LOG S: -3.89
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6