4-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 651556
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N2O/c1-24-21-14-19-4-2-3-18(19)13-20(21)15-23-11-7-17(8-12-23)16-5-9-22-10-6-16/h5-6,9-10,13-14,17H,2-4,7-8,11-12,15H2,1H3
• InChIKey: YSMXWKBOIXDTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7350859
• LogD (pH = 7.4): 2.5865414
• Log P: 3.8181736
• 摩尔折射率: 98.5738 cm^3
• 极化性: 37.97126 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.13
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4