(cyclopropylmethyl)({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 611613
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNCC2CC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNCC1CC1
• InChI: InChI=1S/C21H28N4O/c1-26-20-7-3-2-6-19(20)24-11-13-25(14-12-24)21-18(5-4-10-23-21)16-22-15-17-8-9-17/h2-7,10,17,22H,8-9,11-16H2,1H3
• InChIKey: MCQHOIDKOQTOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: (cyclopropylmethyl)({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (cyclopropylmethyl)({2-[4-(2-methoxyphenyl)-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): 0.21352394
• LogD (pH = 7.4): 1.5395043
• Log P: 3.3775694
• 摩尔折射率: 106.845 cm^3
• 极化性: 40.469696 Å^3
• 极化表面积: 40.63 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.55
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 6