1-[(2-methylphenyl)methyl]-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazine

• ChemBase编号: 496872
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H28N4OS/c1-17-6-2-3-7-18(17)15-24-10-12-25(13-11-24)21(26)19-14-22-20(27-19)16-23-8-4-5-9-23/h2-3,6-7,14H,4-5,8-13,15-16H2,1H3
• InChIKey: VVUMOZZNGVRAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazine
• 别名: 1-(2-methylbenzyl)-4-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5609419
• LogD (pH = 7.4): 2.4690945
• Log P: 2.567845
• 摩尔折射率: 111.0369 cm^3
• 极化性: 42.320927 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.64
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5