N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]propanamide

• ChemBase编号: 536790
• 分子式: C23H34FN3O3
• 平均质量: 419.5327632
• 单一同位素质量: 419.25842018
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1cc(c(cc1)OC)F
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H34FN3O3/c1-3-26-12-4-5-19(26)16-25-22(28)9-6-17-10-13-27(14-11-17)23(29)18-7-8-21(30-2)20(24)15-18/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3,(H,25,28)
• InChIKey: MKPZLRODPJCRMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89332426
• LogD (pH = 7.4): 0.766601
• Log P: 2.2203002
• 摩尔折射率: 115.8652 cm^3
• 极化性: 44.259842 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.53
• LOG S: -3.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6