1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 653435
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(Oc2ncccn2)CC1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H22N4O/c1-22-10-5-16-4-3-15(13-18(16)22)14-23-11-6-17(7-12-23)24-19-20-8-2-9-21-19/h2-5,8-10,13,17H,6-7,11-12,14H2,1H3
• InChIKey: XZJBYDPNKHOZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}indole
• 别名: 1-methyl-6-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06784053
• LogD (pH = 7.4): 1.7042357
• Log P: 2.6445675
• 摩尔折射率: 95.1784 cm^3
• 极化性: 37.651264 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.74
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4