1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

• ChemBase编号: 505964
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(CC(C(=O)NCCO)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c26-13-9-23-22(27)19-6-3-10-25(16-19)20-7-11-24(12-8-20)21-14-17-4-1-2-5-18(17)15-21/h1-2,4-5,19-21,26H,3,6-16H2,(H,23,27)
• InChIKey: QIKVZARHTXAXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-hydroxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 极化性: 42.333134 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.340586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3304663
• LogD (pH = 7.4): -1.8902714
• Log P: 1.285415
• 摩尔折射率: 109.0257 cm^3

Provided by Chembridge

• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.51