N-(2-methoxyethyl)-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 609486
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H35N3O2/c1-18-6-3-4-7-19(18)16-24-13-9-21(10-14-24)25-12-5-8-20(17-25)22(26)23-11-15-27-2/h3-4,6-7,20-21H,5,8-17H2,1-2H3,(H,23,26)
• InChIKey: CRUQVLVJLKITCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.903441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.326722
• LogD (pH = 7.4): -0.9912644
• Log P: 2.053646
• 摩尔折射率: 111.0833 cm^3
• 极化性: 43.21582 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7