1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 416881
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C23H30N4O3/c28-23(10-8-20-18-5-1-2-6-19(18)25-26-20)27-11-3-4-17(15-27)24-16-7-9-21-22(14-16)30-13-12-29-21/h7,9,14,17,24H,1-6,8,10-13,15H2,(H,25,26)
• InChIKey: BWFOMENXEWPYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1705363
• LogD (pH = 7.4): 2.340949
• Log P: 2.3436162
• 摩尔折射率: 116.8109 cm^3
• 极化性: 43.881268 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -5.26
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5