3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 392286
• 分子式: C23H35F2N3O2
• 平均质量: 423.5397064
• 单一同位素质量: 423.26973382
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccccc1OC(F)F)C
• InChI: InChI=1S/C23H35F2N3O2/c1-26-14-11-20(12-15-26)27(2)22(29)10-9-18-6-5-13-28(16-18)17-19-7-3-4-8-21(19)30-23(24)25/h3-4,7-8,18,20,23H,5-6,9-17H2,1-2H3
• InChIKey: KZXLZAOUTRRLDT-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-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.17328
• LogD (pH = 7.4): 1.3202564
• Log P: 3.1351798
• 摩尔折射率: 115.6205 cm^3
• 极化性: 44.514908 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.72
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8