3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 756294
• 分子式: C24H31F2N3O2
• 平均质量: 431.5186464
• 单一同位素质量: 431.23843369
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)CCC(=O)N(CCc1ccccn1)C)F
• InChI: InChI=1S/C24H31F2N3O2/c1-28(16-13-21-9-4-5-14-27-21)23(30)12-11-19-7-6-15-29(17-19)18-20-8-2-3-10-22(20)31-24(25)26/h2-5,8-10,14,19,24H,6-7,11-13,15-18H2,1H3
• InChIKey: YUYJVZYZSCLFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5021567
• LogD (pH = 7.4): 3.2985237
• Log P: 3.9336588
• 摩尔折射率: 116.8023 cm^3
• 极化性: 45.04173 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10