2,3-difluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 858201
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1cccc(c1F)F)CC1CCCO1
• InChI: InChI=1S/C25H29F3N2O2/c26-22-8-2-1-5-19(22)16-29-12-10-18(11-13-29)15-30(17-20-6-4-14-32-20)25(31)21-7-3-9-23(27)24(21)28/h1-3,5,7-9,18,20H,4,6,10-17H2
• InChIKey: CDNHDODPOUJJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2,3-difluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2,3-difluoro-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8400574
• LogD (pH = 7.4): 3.606642
• Log P: 4.329813
• 摩尔折射率: 118.7154 cm^3
• 极化性: 44.64875 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7