1-(1-{[1-(1-propylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 325624
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1nc(cn1CC1CCN(C2CCN(CC2)CCC)CC1)CC(O)C
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)Cn1nnc(c1)CC(O)C
• InChI: InChI=1S/C19H35N5O/c1-3-8-22-9-6-19(7-10-22)23-11-4-17(5-12-23)14-24-15-18(20-21-24)13-16(2)25/h15-17,19,25H,3-14H2,1-2H3
• InChIKey: YMNZIWCRLNVUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(1-propylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 1-(1-{[1-(1-propylpiperidin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 1-{1-[(1'-propyl-1,4'-bipiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.265491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.185862
• LogD (pH = 7.4): -1.7354819
• Log P: 1.3814833
• 摩尔折射率: 113.7231 cm^3
• 极化性: 39.62209 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.12
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 10