1-(6-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 460017
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2c(cc(c3cnc(cc3)OCCCN(C)C)cc2)CCC1)C(=O)C
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1ccc2c(c1)CCCN2C(=O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-16(25)24-12-4-6-18-14-17(7-9-20(18)24)19-8-10-21(22-15-19)26-13-5-11-23(2)3/h7-10,14-15H,4-6,11-13H2,1-3H3
• InChIKey: DFXNYXOYQUWWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (3-{[5-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)pyridin-2-yl]oxy}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80553365
• LogD (pH = 7.4): 0.6514867
• Log P: 2.504423
• 摩尔折射率: 104.588 cm^3
• 极化性: 41.487606 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6