N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 334437
• 分子式: C26H36FN3O2
• 平均质量: 441.5813432
• 单一同位素质量: 441.27915563
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C26H36FN3O2/c1-28(26(31)23-4-2-13-30(19-23)20-25-5-3-17-32-25)18-22-11-15-29(16-12-22)14-10-21-6-8-24(27)9-7-21/h3,5-9,17,22-23H,2,4,10-16,18-20H2,1H3
• InChIKey: ZIXGOXOYWXKOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-1-(2-furylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6552062
• LogD (pH = 7.4): 0.6888747
• Log P: 3.48756
• 摩尔折射率: 126.6882 cm^3
• 极化性: 48.626434 Å^3
• 极化表面积: 39.93 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: 4.16
• LOG S: -3.31
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8