1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 483171
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: O=C(c1cc2CCCc2nc1Cl)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24ClN3O3/c23-21-17(11-14-3-1-5-18(14)25-21)22(27)26-8-2-4-16(13-26)24-15-6-7-19-20(12-15)29-10-9-28-19/h6-7,11-12,16,24H,1-5,8-10,13H2
• InChIKey: MKLHODVVDIOLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8393493
• LogD (pH = 7.4): 3.0099099
• Log P: 3.0125852
• 摩尔折射率: 113.5478 cm^3
• 极化性: 42.40627 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.59
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3