N-[2-(3-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenoxy)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 400794
• 分子式: C32H34FN3O3
• 平均质量: 527.6290632
• 单一同位素质量: 527.25842018
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)NCC(Oc2cc(CN3CC=C(c4ccc(cc4)F)CC3)ccc2)C)cc1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCC(=CC1)c1ccc(cc1)F)CNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C32H34FN3O3/c1-23(21-34-32(38)27-9-13-29(14-10-27)36-17-3-6-31(36)37)39-30-5-2-4-24(20-30)22-35-18-15-26(16-19-35)25-7-11-28(33)12-8-25/h2,4-5,7-15,20,23H,3,6,16-19,21-22H2,1H3,(H,34,38)
• InChIKey: HJGWNCKSBZGGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenoxy)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(3-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}phenoxy)propyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[2-(3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}phenoxy)propyl]-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.828164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0635867
• LogD (pH = 7.4): 3.8375783
• Log P: 4.6813154
• 摩尔折射率: 152.119 cm^3
• 极化性: 57.705288 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.76
• LOG S: -7.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9