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

• ChemBase编号: 413007
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H34FN3O2/c1-2-26-12-4-7-21(26)17-25-22(28)9-8-18-10-13-27(14-11-18)23(29)16-19-5-3-6-20(24)15-19/h3,5-6,15,18,21H,2,4,7-14,16-17H2,1H3,(H,25,28)
• InChIKey: KTFUVVUOYKNKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.966935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75548756
• LogD (pH = 7.4): 0.90443766
• Log P: 2.358137
• 摩尔折射率: 113.4534 cm^3
• 极化性: 43.776707 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7