3-(pyridin-4-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide

• ChemBase编号: 432722
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O/c24-20(9-8-17-10-13-21-14-11-17)22-12-4-16-23-15-3-6-18-5-1-2-7-19(18)23/h1-2,5,7,10-11,13-14H,3-4,6,8-9,12,15-16H2,(H,22,24)
• InChIKey: MQTXMTGGVRUKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.864412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3009307
• LogD (pH = 7.4): 2.7018661
• Log P: 2.7088053
• 摩尔折射率: 97.8222 cm^3
• 极化性: 37.14664 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7