(cyclohex-3-en-1-ylmethyl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 649436
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCC2CC=CCC2)cccn1
• Canonical SMILES: C1=CCC(CC1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H29N5/c1-2-7-19(8-3-1)17-23-18-20-9-6-12-25-22(20)27-15-13-26(14-16-27)21-10-4-5-11-24-21/h1-2,4-6,9-12,19,23H,3,7-8,13-18H2
• InChIKey: AGHYLUHORIKRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (3-cyclohexen-1-ylmethyl)({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1913924
• LogD (pH = 7.4): 1.8020898
• Log P: 3.88381
• 摩尔折射率: 113.458 cm^3
• 极化性: 42.34705 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.97
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6