[(1-methyl-1H-pyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 491051
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c1(cn(nc1)C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N5/c1-21-6-3-4-8-25(21)20-29-12-9-22(10-13-29)17-30(18-23-7-5-11-26-14-23)19-24-15-27-28(2)16-24/h3-8,11,14-16,22H,9-10,12-13,17-20H2,1-2H3
• InChIKey: GSJURLMKVBHUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)[(1-methylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2011986
• LogD (pH = 7.4): 0.85043216
• Log P: 3.5746047
• 摩尔折射率: 135.8827 cm^3
• 极化性: 47.88353 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.52
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8