1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 725120
• 分子式: C19H24N2S
• 平均质量: 312.47226
• 单一同位素质量: 312.16601978
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2cscc2)CC1
• Canonical SMILES: s1ccc(c1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2S/c1-2-4-18-13-19(6-5-17(18)3-1)21-10-8-20(9-11-21)14-16-7-12-22-15-16/h1-4,7,12,15,19H,5-6,8-11,13-14H2
• InChIKey: IYZDJFHDJYXVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0325398
• LogD (pH = 7.4): 2.7197387
• Log P: 4.0995626
• 摩尔折射率: 94.705 cm^3
• 极化性: 36.606182 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.18
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3