3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-methylpiperidine

• ChemBase编号: 650550
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C23H31N3O3/c1-5-26-19(12-18(24-26)16(2)3)22(27)25-10-6-9-23(4,14-25)13-17-7-8-20-21(11-17)29-15-28-20/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3
• InChIKey: HDNNMTNRDYQISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.145676
• LogD (pH = 7.4): 4.145745
• Log P: 4.1457458
• 摩尔折射率: 123.7268 cm^3
• 极化性: 43.245335 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 3.44
• LOG S: -7.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5