N,N-dimethyl-5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 596163
• 分子式: C25H38N4OS
• 平均质量: 442.66042
• 单一同位素质量: 442.27663286
• SMILES: c1(ncc(s1)CN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)N(C)C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cnc(s1)N(C)C)CC1CCCO1
• InChI: InChI=1S/C25H38N4OS/c1-20-7-4-5-8-22(20)17-28-12-10-21(11-13-28)16-29(18-23-9-6-14-30-23)19-24-15-26-25(31-24)27(2)3/h4-5,7-8,15,21,23H,6,9-14,16-19H2,1-3H3
• InChIKey: ONFAPQSQEYXDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5641836
• LogD (pH = 7.4): 1.4612808
• Log P: 4.642059
• 摩尔折射率: 131.6727 cm^3
• 极化性: 50.50413 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.99
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8