{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 641538
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C19H27NO4/c1-3-5-19(14-21)6-4-7-20(13-19)12-15-10-17-18(11-16(15)22-2)24-9-8-23-17/h3,10-11,21H,1,4-9,12-14H2,2H3
• InChIKey: LOXGTFMOYLOJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-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): -0.24914774
• LogD (pH = 7.4): 1.5084326
• Log P: 2.167822
• 摩尔折射率: 94.0538 cm^3
• 极化性: 36.74048 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: 2.28
• LOG S: -2.57
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6