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

• ChemBase编号: 617070
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1c([nH]cc1C)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H35N5O/c1-3-25-10-4-5-18(25)14-22-20(26)7-6-17-8-11-24(12-9-17)15-19-21-13-16(2)23-19/h13,17-18H,3-12,14-15H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: FLNIVYIXCGGADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0054245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.143741
• LogD (pH = 7.4): -0.8651193
• Log P: 0.96474046
• 摩尔折射率: 105.7298 cm^3
• 极化性: 41.175217 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.79
• LOG S: -2.29
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7