3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 373082
• 分子式: C22H31ClN2O2
• 平均质量: 390.94674
• 单一同位素质量: 390.20740592
• SMILES: N1(C/C(=C/c2ccccc2)/Cl)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C22H31ClN2O2/c23-20(15-19-5-2-1-3-6-19)17-25-12-10-18(11-13-25)8-9-22(26)24-16-21-7-4-14-27-21/h1-3,5-6,15,18,21H,4,7-14,16-17H2,(H,24,26)/b20-15-
• InChIKey: ISWLLVRUYIIHMH-HKWRFOASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.245892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1953025
• LogD (pH = 7.4): 2.8770132
• Log P: 3.3029246
• 摩尔折射率: 112.1671 cm^3
• 极化性: 43.419132 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8