{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 772369
• 分子式: C23H28ClNO2
• 平均质量: 385.92692
• 单一同位素质量: 385.18085682
• SMILES: N1(C/C(=C/c2ccccc2)/Cl)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C/C(=C/c1ccccc1)/Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28ClNO2/c1-27-22-9-5-8-20(15-22)16-23(18-26)10-12-25(13-11-23)17-21(24)14-19-6-3-2-4-7-19/h2-9,14-15,26H,10-13,16-18H2,1H3/b21-14-
• InChIKey: DLGINWKPUKKXRL-STZFKDTASA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4185855
• LogD (pH = 7.4): 4.024405
• Log P: 4.338684
• 摩尔折射率: 113.7351 cm^3
• 极化性: 43.861423 Å^3
• 极化表面积: 32.7 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: 4.52
• LOG S: -4.0
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6