1-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 820453
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(Cc1cc2c(OCO2)cc1)C)C(=O)NC1CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H29N5O3/c1-15(10-16-2-5-20-21(11-16)30-14-29-20)12-26-8-6-18(7-9-26)27-13-19(24-25-27)22(28)23-17-3-4-17/h2,5,11,13,15,17-18H,3-4,6-10,12,14H2,1H3,(H,23,28)
• InChIKey: UVTMZQJEBMHDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-piperidinyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.83742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9079846
• LogD (pH = 7.4): 0.517895
• Log P: 2.4186766
• 摩尔折射率: 123.7909 cm^3
• 极化性: 43.19869 Å^3
• 极化表面积: 81.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.21
• 极化表面积: 81.51 Å^2