2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 387673
• 分子式: C18H24ClNO4
• 平均质量: 353.84046
• 单一同位素质量: 353.13938593
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H24ClNO4/c1-2-18(12-21)4-3-5-20(11-18)17(22)9-13-8-15-16(10-14(13)19)24-7-6-23-15/h8,10,21H,2-7,9,11-12H2,1H3
• InChIKey: BXDYLAYPRXGIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0709305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.125718
• LogD (pH = 7.4): 2.125718
• Log P: 2.125718
• 摩尔折射率: 92.1308 cm^3
• 极化性: 36.06136 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4