2-[4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholin-3-yl]acetic acid

• ChemBase编号: 410769
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCC(CC2)C)C(CC(=O)O)COCC1
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CCOCC2CC(=O)O)c(cc1C)C
• InChI: InChI=1S/C22H34N2O3/c1-16-4-6-23(7-5-16)13-19-11-20(18(3)10-17(19)2)14-24-8-9-27-15-21(24)12-22(25)26/h10-11,16,21H,4-9,12-15H2,1-3H3,(H,25,26)
• InChIKey: CCQNIRKDBHLIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)morpholin-3-yl]acetic acid
• 别名: (4-{2,4-dimethyl-5-[(4-methyl-1-piperidinyl)methyl]benzyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4468398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8839101
• LogD (pH = 7.4): 0.62136304
• Log P: 0.76856357
• 摩尔折射率: 109.4451 cm^3
• 极化性: 42.429348 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6