[4-(3-phenylpropyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 407215
• 分子式: C25H35NO4
• 平均质量: 413.5497
• 单一同位素质量: 413.25660861
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C25H35NO4/c1-28-22-17-24(30-3)23(29-2)16-21(22)18-26-14-12-25(19-27,13-15-26)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17,27H,7,10-15,18-19H2,1-3H3
• InChIKey: VSCNMHNSUGKKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-phenylpropyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(3-phenylpropyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [4-(3-phenylpropyl)-1-(2,4,5-trimethoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.68485
• LogD (pH = 7.4): 3.4367242
• Log P: 4.0657997
• 摩尔折射率: 120.8287 cm^3
• 极化性: 47.23333 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.2
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7