N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinolin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 554565
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H29N3O2/c1-18-9-11-21(29-18)15-26-24(28)12-10-19-5-4-14-27(16-19)17-20-6-2-8-23-22(20)7-3-13-25-23/h2-3,6-9,11,13,19H,4-5,10,12,14-17H2,1H3,(H,26,28)
• InChIKey: WSIDLQLYEZZISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinolin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinolin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(5-quinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.166792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09205846
• LogD (pH = 7.4): 1.2890776
• Log P: 3.2575462
• 摩尔折射率: 114.8751 cm^3
• 极化性: 45.606426 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.51
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7