3-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 666652
• 分子式: C22H33ClFN3O
• 平均质量: 409.9683232
• 单一同位素质量: 409.22961859
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(c(cc2)Cl)F)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C22H33ClFN3O/c1-25-12-9-19(10-13-25)26(2)22(28)8-6-17-4-3-11-27(15-17)16-18-5-7-20(23)21(24)14-18/h5,7,14,17,19H,3-4,6,8-13,15-16H2,1-2H3
• InChIKey: UIMALFHAPLLYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(4-chloro-3-fluorobenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.872158
• LogD (pH = 7.4): 1.5345078
• Log P: 3.1128395
• 摩尔折射率: 114.1696 cm^3
• 极化性: 44.14236 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6