3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 841873
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(occc1)c1ccc(CN2CCC(CCC(=O)NCc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H29N3O2/c29-25(27-18-22-3-1-13-26-17-22)10-7-20-11-14-28(15-12-20)19-21-5-8-23(9-6-21)24-4-2-16-30-24/h1-6,8-9,13,16-17,20H,7,10-12,14-15,18-19H2,(H,27,29)
• InChIKey: GTOZMUYYTXYWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[4-(2-furyl)benzyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.427946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1639151
• LogD (pH = 7.4): 1.2997936
• Log P: 3.2519295
• 摩尔折射率: 118.8604 cm^3
• 极化性: 47.289795 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.72
• LOG S: -4.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8