N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine

• ChemBase编号: 331909
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCN2C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N3O3/c1-26-10-2-4-17-14-18(6-8-21(17)26)24(28)27-11-3-5-20(16-27)25-19-7-9-22-23(15-19)30-13-12-29-22/h6-9,14-15,20,25H,2-5,10-13,16H2,1H3
• InChIKey: QMDWPZARSYYJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9389803
• LogD (pH = 7.4): 3.1142004
• Log P: 3.1169353
• 摩尔折射率: 119.7204 cm^3
• 极化性: 44.379986 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.57
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3