N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 429453
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)CC2=CCNCC2)CC1
• Canonical SMILES: O=C(CC1=CCNCC1)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H29N3O/c1-16-4-2-3-5-19(16)15-23-11-8-18(14-23)13-22-20(24)12-17-6-9-21-10-7-17/h2-6,18,21H,7-15H2,1H3,(H,22,24)
• InChIKey: DXMMOAXDIRDZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.118025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.9642005
• LogD (pH = 7.4): -2.536639
• Log P: 1.5581845
• 摩尔折射率: 100.2884 cm^3
• 极化性: 38.614353 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6