1-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole

• ChemBase编号: 532472
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cn1c(CN2CCOC(C2)c2cccnc2)cc2c1cccc2
• InChI: InChI=1S/C19H21N3O/c1-21-17(11-15-5-2-3-7-18(15)21)13-22-9-10-23-19(14-22)16-6-4-8-20-12-16/h2-8,11-12,19H,9-10,13-14H2,1H3
• InChIKey: FHMJOKMBIKHPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}indole
• 别名: 1-methyl-2-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1367862
• LogD (pH = 7.4): 2.3972218
• Log P: 2.5051491
• 摩尔折射率: 91.6618 cm^3
• 极化性: 36.729343 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -0.84
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3