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

• ChemBase编号: 381453
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C22H34FN3O/c1-24-13-10-21(11-14-24)25(2)22(27)9-8-18-6-4-12-26(16-18)17-19-5-3-7-20(23)15-19/h3,5,7,15,18,21H,4,6,8-14,16-17H2,1-2H3
• InChIKey: XZEUBDSFLVVPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(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): -3.2104008
• LogD (pH = 7.4): 0.294327
• Log P: 2.5087948
• 摩尔折射率: 109.3648 cm^3
• 极化性: 42.243046 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: 2.39
• LOG S: -2.17
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6