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

• ChemBase编号: 698478
• 分子式: C19H24ClN5O4
• 平均质量: 421.87796
• 单一同位素质量: 421.15168195
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H24ClN5O4/c20-15-9-18-17(28-12-29-18)8-13(15)10-24-5-2-14(3-6-24)25-11-16(22-23-25)19(27)21-4-1-7-26/h8-9,11,14,26H,1-7,10,12H2,(H,21,27)
• InChIKey: FNQYFPRUZINQSG-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-4-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724226
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.90293485
• LogD (pH = 7.4): 0.6041629
• Log P: 0.8288118
• 摩尔折射率: 118.7146 cm^3
• 极化性: 41.06521 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.36
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7