2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 573654
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C23H29N5O/c1-18-9-10-19(16-24)23(25-18)28-11-5-6-20(17-28)26-12-14-27(15-13-26)21-7-3-4-8-22(21)29-2/h3-4,7-10,20H,5-6,11-15,17H2,1-2H3
• InChIKey: FTMZISWJAHCTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-6-methylpyridine-3-carbonitrile
• 别名: 2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3500004
• LogD (pH = 7.4): 3.049173
• Log P: 3.5103188
• 摩尔折射率: 117.1984 cm^3
• 极化性: 44.066017 Å^3
• 极化表面积: 55.63 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: 3.43
• LOG S: -4.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4