[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 421113
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(c1)OCCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-26-20-5-2-4-18(12-20)14-23(17-25)8-3-9-24(16-23)15-19-6-7-21-22(13-19)28-11-10-27-21/h2,4-7,12-13,25H,3,8-11,14-17H2,1H3
• InChIKey: YDABJGLOBDRACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37984997
• LogD (pH = 7.4): 2.146099
• Log P: 3.161045
• 摩尔折射率: 109.5037 cm^3
• 极化性: 42.815926 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: 3.48
• LOG S: -2.9
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5