3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 328367
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)CC1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H25N5/c1-2-5-16(6-3-1)14-23-11-8-18(9-12-23)24-15-19(21-22-24)17-7-4-10-20-13-17/h1-2,4,7,10,13,15-16,18H,3,5-6,8-9,11-12,14H2
• InChIKey: LNWVXTKQAMSVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8762411
• LogD (pH = 7.4): -0.14078078
• Log P: 2.614801
• 摩尔折射率: 108.2384 cm^3
• 极化性: 38.19688 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4