1-[1-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 781865
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nnn(c1)CC1CCN(Cc2cc3c(cc2C)OCO3)CC1)C(O)C
• Canonical SMILES: Cc1cc2OCOc2cc1CN1CCC(CC1)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C19H26N4O3/c1-13-7-18-19(26-12-25-18)8-16(13)10-22-5-3-15(4-6-22)9-23-11-17(14(2)24)20-21-23/h7-8,11,14-15,24H,3-6,9-10,12H2,1-2H3
• InChIKey: OFVLLDYOEXACCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 1-[1-({1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 1-[1-({1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.818936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64639866
• LogD (pH = 7.4): 1.0998359
• Log P: 2.2516513
• 摩尔折射率: 109.7958 cm^3
• 极化性: 38.0011 Å^3
• 极化表面积: 72.64 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: 1.22
• LOG S: -1.85
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5