{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 780701
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C20H29NO4/c1-3-6-20(15-22)7-4-8-21(14-20)13-16-11-18-19(12-17(16)23-2)25-10-5-9-24-18/h3,11-12,22H,1,4-10,13-15H2,2H3
• InChIKey: RIMNCSULMOAVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19179863
• LogD (pH = 7.4): 1.5661633
• Log P: 2.2277815
• 摩尔折射率: 98.9192 cm^3
• 极化性: 38.581406 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: 2.67
• LOG S: -3.01
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6