[(3S,5S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 582660
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H33N3O3/c1-22-5-2-6-23(8-7-22)12-18-9-19(15-25)14-24(13-18)11-17-3-4-20-21(10-17)27-16-26-20/h3-4,10,18-19,25H,2,5-9,11-16H2,1H3/t18-,19+/m1/s1
• InChIKey: LGCQUNDRLPPDBJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5S*)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.996834
• LogD (pH = 7.4): -2.1133385
• Log P: 0.94376993
• 摩尔折射率: 107.7549 cm^3
• 极化性: 42.311184 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.48
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5