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

• ChemBase编号: 407990
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N(CCO)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H35N3O2/c1-24(13-14-27)23(28)20-7-4-10-26(17-20)21-8-11-25(12-9-21)22-15-18-5-2-3-6-19(18)16-22/h2-3,5-6,20-22,27H,4,7-17H2,1H3
• InChIKey: KUSLWECFDCDGTC-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)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-hydroxyethyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.117281
• LogD (pH = 7.4): -1.6908969
• Log P: 1.5090911
• 摩尔折射率: 113.9224 cm^3
• 极化性: 44.17621 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.44
• LOG S: -4.09
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5