1-(4-chlorophenyl)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 665199
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: C1(C(=O)NCC2=CCCN(C2)C)(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: CN1CCC=C(C1)CNC(=O)C1(CCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O/c1-22-12-4-5-15(14-22)13-21-18(23)19(10-2-3-11-19)16-6-8-17(20)9-7-16/h5-9H,2-4,10-14H2,1H3,(H,21,23)
• InChIKey: PJVZVMRIIKPTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.962606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6915684
• LogD (pH = 7.4): 2.4579191
• Log P: 3.4718728
• 摩尔折射率: 96.2527 cm^3
• 极化性: 37.161964 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4