2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-6-methylpyridine

• ChemBase编号: 515529
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H27F2N3O/c1-16-4-2-7-21(26-16)23(29)28-13-10-18(15-28)17-8-11-27(12-9-17)14-19-5-3-6-20(24)22(19)25/h2-7,17-18H,8-15H2,1H3
• InChIKey: VUIQHPPMLOQRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-6-methylpyridine
• IUPAC传统名: 2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-6-methylpyridine
• 别名: 2-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1316174
• LogD (pH = 7.4): 2.8408635
• Log P: 3.3261251
• 摩尔折射率: 109.7249 cm^3
• 极化性: 41.437355 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4