N-[2-(5-methylfuran-2-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 685946
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(CC(C(=O)NCCc2oc(cc2)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H34N4O2/c1-19-4-5-23(30-19)8-13-26-24(29)21-3-2-14-28(18-21)22-9-15-27(16-10-22)17-20-6-11-25-12-7-20/h4-7,11-12,21-22H,2-3,8-10,13-18H2,1H3,(H,26,29)
• InChIKey: HKMGSKQSHLGATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2581909
• LogD (pH = 7.4): -1.3312786
• Log P: 1.4137686
• 摩尔折射率: 119.8603 cm^3
• 极化性: 46.234924 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.53
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7