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

• ChemBase编号: 528213
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c([nH]cc1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H33N5O/c1-2-24-11-3-4-17(24)14-22-19(25)6-5-16-7-12-23(13-8-16)15-18-20-9-10-21-18/h9-10,16-17H,2-8,11-15H2,1H3,(H,20,21)(H,22,25)
• InChIKey: OHJACFQFLCJHNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1267467
• LogD (pH = 7.4): -0.97143525
• Log P: 0.83337027
• 摩尔折射率: 101.1383 cm^3
• 极化性: 39.409504 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: 1.52
• LOG S: -1.68
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7