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

• ChemBase编号: 340429
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C20H31NO4/c1-14(2)10-17(22)15-4-6-21(7-5-15)13-16-11-19-20(12-18(16)23-3)25-9-8-24-19/h11-12,14-15,17,22H,4-10,13H2,1-3H3
• InChIKey: DKZAIWWTXLATNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.541792
• LogD (pH = 7.4): 2.2460275
• Log P: 2.7194493
• 摩尔折射率: 98.656 cm^3
• 极化性: 38.823284 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: 2.85
• LOG S: -3.17
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6