N-methyl-N-{[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 343965
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1ccncc1)C)C1CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCC1)CC1=CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O/c1-22(20(24)19-7-3-2-4-8-19)14-18-6-5-13-23(16-18)15-17-9-11-21-12-10-17/h6,9-12,19H,2-5,7-8,13-16H2,1H3
• InChIKey: ZBDWDVGNEGHNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-methyl-N-{[1-(pyridin-4-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-methyl-N-{[1-(pyridin-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0028629329
• LogD (pH = 7.4): 1.7505304
• Log P: 2.3530552
• 摩尔折射率: 98.8053 cm^3
• 极化性: 38.095665 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5