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

• ChemBase编号: 468995
• 分子式: C27H37N5
• 平均质量: 431.61618
• 单一同位素质量: 431.30489621
• SMILES: n1(ncc(c1)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)C(C)C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cnn(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C27H37N5/c1-22(2)32-20-26(16-29-32)19-31(18-25-8-6-12-28-15-25)17-24-10-13-30(14-11-24)21-27-9-5-4-7-23(27)3/h4-9,12,15-16,20,22,24H,10-11,13-14,17-19,21H2,1-3H3
• InChIKey: AOUNNAWYVQTXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]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): -1.4221483
• LogD (pH = 7.4): 1.6287671
• Log P: 4.3479877
• 摩尔折射率: 145.0501 cm^3
• 极化性: 51.5752 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.36
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8