4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1-propylpiperidin-4-yl)piperidine

• ChemBase编号: 657547
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1nc(cn1CC1CCN(C2CCN(CC2)CCC)CC1)C1CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H33N5/c1-2-9-22-10-7-18(8-11-22)23-12-5-16(6-13-23)14-24-15-19(20-21-24)17-3-4-17/h15-18H,2-14H2,1H3
• InChIKey: KNEAYRICXCFEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(1-propylpiperidin-4-yl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1'-propyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2432976
• LogD (pH = 7.4): -0.7943111
• Log P: 2.3249397
• 摩尔折射率: 110.3019 cm^3
• 极化性: 38.277065 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7