N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 728086
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)C)Cc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-6-3-4-7-19(18)16-25(14-15-26)22(27)20-8-5-11-24(17-20)21-9-12-23(2)13-10-21/h3-4,6-7,20-21,26H,5,8-17H2,1-2H3
• InChIKey: DEAMFHFNVNICQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1'-methyl-N-(2-methylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5120788
• LogD (pH = 7.4): -1.2931879
• Log P: 1.6341957
• 摩尔折射率: 111.2288 cm^3
• 极化性: 43.142143 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6