1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 445808
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1cc2OCOc2cc1Cl)NC1CCCC1
• InChI: InChI=1S/C21H26ClN5O3/c22-17-9-20-19(29-13-30-20)8-14(17)10-26-7-3-6-16(11-26)27-12-18(24-25-27)21(28)23-15-4-1-2-5-15/h8-9,12,15-16H,1-7,10-11,13H2,(H,23,28)
• InChIKey: FADXFKGAZLADIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.838584
• LogD (pH = 7.4): 3.146907
• Log P: 3.2710588
• 摩尔折射率: 123.7493 cm^3
• 极化性: 43.34552 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.51
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5