1-[(2,3-dimethoxyphenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 691199
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C1(C(CN(Cc2c(c(OC)ccc2)OC)CC1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C21H34N2O4/c1-20(2)15-23(14-17-6-5-7-18(25-3)19(17)26-4)9-8-21(20,24)16-22-10-12-27-13-11-22/h5-7,24H,8-16H2,1-4H3
• InChIKey: VJRRUTPRIGJGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-(2,3-dimethoxybenzyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0394835
• LogD (pH = 7.4): 0.3534403
• Log P: 1.6129476
• 摩尔折射率: 106.9939 cm^3
• 极化性: 42.209236 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.41
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6