3-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 616908
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCNC2CCN(C(=O)c3occc3)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)NCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c26-21(25-13-3-6-17-5-1-2-7-19(17)25)9-12-23-18-10-14-24(15-11-18)22(27)20-8-4-16-28-20/h1-2,4-5,7-8,16,18,23H,3,6,9-15H2
• InChIKey: HQUIRYUWHRLMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}propan-1-one
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1-(2-furoyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.952631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7290044
• LogD (pH = 7.4): -0.8333954
• Log P: 1.4730643
• 摩尔折射率: 107.5649 cm^3
• 极化性: 41.15152 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5