1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 535567
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N4O3/c28-23(19-14-24-26-22(19)16-5-2-1-3-6-16)27-10-4-7-18(15-27)25-17-8-9-20-21(13-17)30-12-11-29-20/h8-9,13-14,16,18,25H,1-7,10-12,15H2,(H,24,26)
• InChIKey: WAPHCLBQCUPWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.19356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.900154
• LogD (pH = 7.4): 3.0707448
• Log P: 3.0734906
• 摩尔折射率: 116.8623 cm^3
• 极化性: 43.75147 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.24
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4