{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 390637
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)(CO)Cc2ccccc2C)cc2c1OCO2
• InChI: InChI=1S/C23H29NO4/c1-17-6-3-4-7-19(17)12-23(15-25)8-5-9-24(14-23)13-18-10-20(26-2)22-21(11-18)27-16-28-22/h3-4,6-7,10-11,25H,5,8-9,12-16H2,1-2H3
• InChIKey: OFFHCDGZKVKEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1912622
• LogD (pH = 7.4): 2.9646964
• Log P: 3.7845674
• 摩尔折射率: 109.3544 cm^3
• 极化性: 42.737835 Å^3
• 极化表面积: 51.16 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: 3.64
• LOG S: -1.97
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5