(1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 742466
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(c(CN2CC(N3CCC(CC3)CO)CCC2)ccc1OC)OC)OC
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H34N2O4/c1-25-19-7-6-17(20(26-2)21(19)27-3)13-22-10-4-5-18(14-22)23-11-8-16(15-24)9-12-23/h6-7,16,18,24H,4-5,8-15H2,1-3H3
• InChIKey: PRGNHJMSJSUDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1'-(2,3,4-trimethoxybenzyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7366542
• LogD (pH = 7.4): -0.3442903
• Log P: 1.7044982
• 摩尔折射率: 107.7629 cm^3
• 极化性: 42.194607 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.63
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 4