1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 398463
• 分子式: C23H34FN3O2
• 平均质量: 403.5333632
• 单一同位素质量: 403.26350556
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(ccc(c3)OC)F)CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C23H34FN3O2/c1-29-21-4-5-22(24)19(16-21)17-25-12-8-20(9-13-25)26-14-6-18(7-15-26)23(28)27-10-2-3-11-27/h4-5,16,18,20H,2-3,6-15,17H2,1H3
• InChIKey: ATGBTZGRARBOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(2-fluoro-5-methoxybenzyl)-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.002921
• LogD (pH = 7.4): -0.27488562
• Log P: 2.045797
• 摩尔折射率: 114.2699 cm^3
• 极化性: 44.037132 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.85
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4