5-(naphthalen-1-yl)-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,2,4-triazine

• ChemBase编号: 765414
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C24H29N5/c1-18(28-13-4-5-14-28)19-11-15-29(16-12-19)24-26-23(17-25-27-24)22-10-6-8-20-7-2-3-9-21(20)22/h2-3,6-10,17-19H,4-5,11-16H2,1H3
• InChIKey: QAZFKPKAAJUVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-yl)-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(naphthalen-1-yl)-3-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• 别名: 5-(1-naphthyl)-3-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69886893
• LogD (pH = 7.4): 1.1750683
• Log P: 4.189127
• 摩尔折射率: 120.4035 cm^3
• 极化性: 47.700047 Å^3
• 极化表面积: 45.15 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: 4.71
• LOG S: -4.54
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4