1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 673310
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-25-19-13-16-5-2-4-15(16)12-18(19)20(24)23-10-8-22(9-11-23)17-6-3-7-21-14-17/h3,6-7,12-14H,2,4-5,8-11H2,1H3
• InChIKey: XCIHUEZYGXPAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3540444
• LogD (pH = 7.4): 2.6361027
• Log P: 2.64182
• 摩尔折射率: 98.6659 cm^3
• 极化性: 36.79132 Å^3
• 极化表面积: 45.67 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: 1.97
• LOG S: -3.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3