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

• ChemBase编号: 431636
• 分子式: C27H36N4S
• 平均质量: 448.66654
• 单一同位素质量: 448.26606817
• SMILES: n1c(csc1CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C27H36N4S/c1-21(2)26-20-32-27(29-26)19-31(17-24-8-6-12-28-15-24)16-23-10-13-30(14-11-23)18-25-9-5-4-7-22(25)3/h4-9,12,15,20-21,23H,10-11,13-14,16-19H2,1-3H3
• InChIKey: YHPXBFMMXFUDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-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): 0.23706871
• LogD (pH = 7.4): 2.9967449
• Log P: 5.2535963
• 摩尔折射率: 135.3076 cm^3
• 极化性: 52.519356 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.7
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8