1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(piperidin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 632573
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CC(CN(Cc2cc3c(cc2C)OCO3)CC1)O)C1CCNCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCNCC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H29N3O3/c1-14-8-18-19(25-13-24-18)9-15(14)10-21-6-7-22(12-17(23)11-21)16-2-4-20-5-3-16/h8-9,16-17,20,23H,2-7,10-13H2,1H3
• InChIKey: NESCAIMGIDMNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(piperidin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(piperidin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.515166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.992237
• LogD (pH = 7.4): -2.6942723
• Log P: 0.91184026
• 摩尔折射率: 97.5778 cm^3
• 极化性: 38.550945 Å^3

Provided by Chembridge

• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.92