{3-[(3-methoxyphenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 755958
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=C(C)OCCO1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27NO5/c1-15-18(26-10-9-25-15)19(23)21-8-4-7-20(13-21,14-22)12-16-5-3-6-17(11-16)24-2/h3,5-6,11,22H,4,7-10,12-14H2,1-2H3
• InChIKey: RZMRVEGCGOVVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92402476
• LogD (pH = 7.4): 0.9240259
• Log P: 0.9240259
• 摩尔折射率: 100.1502 cm^3
• 极化性: 38.317368 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.9
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4