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

• ChemBase编号: 715919
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: N1(C(=O)c2ccncc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O/c23-20-3-1-2-19(21(20)24)14-26-11-6-16(7-12-26)18-8-13-27(15-18)22(28)17-4-9-25-10-5-17/h1-5,9-10,16,18H,6-8,11-15H2
• InChIKey: XVTBHCGAWRMAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61161596
• LogD (pH = 7.4): 2.3236077
• Log P: 2.8089046
• 摩尔折射率: 105.5054 cm^3
• 极化性: 39.67125 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: 2.72
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4