3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}propanamide

• ChemBase编号: 531125
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(CC(=CCC1)CNC(=O)CCC1CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(NCC1=CCCN(C1)Cc1ccccn1)CCC1CCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(11-10-17-6-1-2-7-17)22-14-18-8-5-13-23(15-18)16-19-9-3-4-12-21-19/h3-4,8-9,12,17H,1-2,5-7,10-11,13-16H2,(H,22,24)
• InChIKey: SBTRLJIDUKNTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}propanamide
• 别名: 3-cyclopentyl-N-{[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.731367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90221494
• LogD (pH = 7.4): 2.257327
• Log P: 2.3994527
• 摩尔折射率: 97.9615 cm^3
• 极化性: 38.096783 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7