1-(2-methoxyphenyl)-4-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 646314
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C27H35N5O/c1-22-10-11-25(32-14-6-12-28-32)23(19-22)20-29-13-5-7-24(21-29)30-15-17-31(18-16-30)26-8-3-4-9-27(26)33-2/h3-4,6,8-12,14,19,24H,5,7,13,15-18,20-21H2,1-2H3
• InChIKey: ZBLJLRHSTUASQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(2-methoxyphenyl)-4-{1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1024365
• LogD (pH = 7.4): 2.6398058
• Log P: 4.57866
• 摩尔折射率: 136.2457 cm^3
• 极化性: 52.469376 Å^3
• 极化表面积: 36.77 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.96
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5