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

• ChemBase编号: 339624
• 分子式: C25H38FN3O2
• 平均质量: 431.5865232
• 单一同位素质量: 431.29480569
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CCCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H38FN3O2/c1-27-17-14-23(15-18-27)28(2)24(30)13-10-21-6-4-16-29(19-21)25(31)7-3-5-20-8-11-22(26)12-9-20/h8-9,11-12,21,23H,3-7,10,13-19H2,1-2H3
• InChIKey: XZLXJHSZMKTGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[4-(4-fluorophenyl)butanoyl]-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): -0.18623827
• LogD (pH = 7.4): 1.5543206
• Log P: 2.734693
• 摩尔折射率: 122.9473 cm^3
• 极化性: 47.456432 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8