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

• ChemBase编号: 439677
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C19H29N5S/c1-2-8-22-9-3-17(4-10-22)23-11-5-18(6-12-23)24-14-19(20-21-24)16-7-13-25-15-16/h7,13-15,17-18H,2-6,8-12H2,1H3
• InChIKey: VFQWSOZSZLBDFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.799913
• LogD (pH = 7.4): -0.32912663
• Log P: 2.7666903
• 摩尔折射率: 115.3632 cm^3
• 极化性: 41.339493 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6