1-[3-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 751995
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1(CCC(CN(Cc2cc(C(=O)C)ccc2)CCc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-20(27)24-10-6-9-23(17-24)19-26(16-13-21-7-4-3-5-8-21)18-22-11-14-25(2)15-12-22/h3-10,17,22H,11-16,18-19H2,1-2H3
• InChIKey: JCJJMUVFGZCQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenyl]ethanone
• 别名: 1-(3-{[[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.67144
• LogD (pH = 7.4): 0.17341343
• Log P: 3.9728312
• 摩尔折射率: 114.6402 cm^3
• 极化性: 44.38598 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.19
• LOG S: -2.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8