3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 478618
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)NCc2cnccc2)CC1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H33N3O2/c1-18(22-7-5-19(2)28-22)9-13-26-14-10-20(11-15-26)6-8-23(27)25-17-21-4-3-12-24-16-21/h3-5,7,12,16,18,20H,6,8-11,13-15,17H2,1-2H3,(H,25,27)
• InChIKey: HCTUNMWUNYBBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.555402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.697391
• LogD (pH = 7.4): 0.6986527
• Log P: 2.7465608
• 摩尔折射率: 112.8555 cm^3
• 极化性: 43.520206 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 9