1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 640267
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-16-11-18-19(25-10-9-24-18)12-17(16)13-22-8-4-5-20(23,15-22)14-21-6-2-3-7-21/h11-12,23H,2-10,13-15H2,1H3
• InChIKey: LVAFIXBKTLAQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8079336
• LogD (pH = 7.4): -0.5976207
• Log P: 2.0648696
• 摩尔折射率: 99.5525 cm^3
• 极化性: 38.867546 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4