1-(2,3-dihydro-1H-inden-2-yl)-N-(thiophen-3-ylmethyl)piperidin-3-amine

• ChemBase编号: 366024
• 分子式: C19H24N2S
• 平均质量: 312.47226
• 单一同位素质量: 312.16601978
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2cscc2)CCC1
• Canonical SMILES: C1CC(NCc2ccsc2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2S/c1-2-5-17-11-19(10-16(17)4-1)21-8-3-6-18(13-21)20-12-15-7-9-22-14-15/h1-2,4-5,7,9,14,18-20H,3,6,8,10-13H2
• InChIKey: HOOWFVRDJYVOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(thiophen-3-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(thiophen-3-ylmethyl)piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-(3-thienylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43169203
• LogD (pH = 7.4): 1.9025002
• Log P: 3.9090354
• 摩尔折射率: 93.9895 cm^3
• 极化性: 36.605247 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.57
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4