(1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 573578
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C18H28N4O/c1-13(21(2)3)14-7-9-22(10-8-14)12-18-16-11-15(23-4)5-6-17(16)19-20-18/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,19,20)
• InChIKey: IVKOUPLAWQXJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: (1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 12.08514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8126018
• LogD (pH = 7.4): -1.3609388
• Log P: 1.9565881
• 摩尔折射率: 95.2447 cm^3
• 极化性: 37.929382 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.4
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5