3-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase编号: 534365
• 分子式: C19H23ClN2O
• 平均质量: 330.85172
• 单一同位素质量: 330.14989105
• SMILES: N1(CC=C(CNC(=O)c2cc(Cl)ccc2)CC1)C1C=CCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C19H23ClN2O/c20-17-6-4-5-16(13-17)19(23)21-14-15-9-11-22(12-10-15)18-7-2-1-3-8-18/h2,4-7,9,13,18H,1,3,8,10-12,14H2,(H,21,23)
• InChIKey: VMYCGFSVCNKJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.579499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.456877
• LogD (pH = 7.4): 2.1228418
• Log P: 3.560552
• 摩尔折射率: 97.7028 cm^3
• 极化性: 36.70818 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: 3.66
• LOG S: -4.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4