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

• ChemBase编号: 524158
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(n[nH]c1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C20H33N5O2/c1-3-24-10-4-5-17(24)13-21-19(26)7-6-16-8-11-25(12-9-16)20(27)18-14-22-23-15(18)2/h14,16-17H,3-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: XHGHXMCTZINTRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.734842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4430013
• LogD (pH = 7.4): -0.7828964
• Log P: 0.67082363
• 摩尔折射率: 107.4645 cm^3
• 极化性: 40.650734 Å^3

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.33