N3-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase编号: 507184
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H33FN4O2/c1-25(21(28)19-6-4-11-27(16-19)22(24)29)15-17-8-12-26(13-9-17)14-10-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-16H2,1H3,(H2,24,29)
• InChIKey: UVILLAMIOAEVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N3-methylpiperidine-1,3-dicarboxamide
• 别名: N~3~-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N~3~-methyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.869929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3164071
• LogD (pH = 7.4): 0.4262939
• Log P: 1.596189
• 摩尔折射率: 112.6326 cm^3
• 极化性: 43.01208 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 1.37
• LOG S: -3.22
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6