1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 600892
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28N2O3S/c26-23(22-13-16-5-2-1-3-7-21(16)29-22)25-10-4-6-18(15-25)24-17-8-9-19-20(14-17)28-12-11-27-19/h8-9,13-14,18,24H,1-7,10-12,15H2
• InChIKey: GVALRMXAJSPEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2933574
• LogD (pH = 7.4): 4.463903
• Log P: 4.466578
• 摩尔折射率: 116.2924 cm^3
• 极化性: 43.679752 Å^3
• 极化表面积: 50.8 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: 4.96
• LOG S: -5.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3