5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2-methylpyridine

• ChemBase编号: 546852
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H27F2N3O/c1-16-5-6-18(13-26-16)23(29)28-12-9-19(15-28)17-7-10-27(11-8-17)14-20-3-2-4-21(24)22(20)25/h2-6,13,17,19H,7-12,14-15H2,1H3
• InChIKey: YWQKSXWBVNZBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2-methylpyridine
• IUPAC传统名: 5-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2-methylpyridine
• 别名: 5-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71714664
• LogD (pH = 7.4): 2.45464
• Log P: 2.9402747
• 摩尔折射率: 110.0969 cm^3
• 极化性: 41.432316 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