2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 357992
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(c1cc2c(cc1OC)CCC2)N1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H24N2O2/c1-25-20-14-16-8-6-7-15(16)13-17(20)21(24)23-12-5-3-10-19(23)18-9-2-4-11-22-18/h2,4,9,11,13-14,19H,3,5-8,10,12H2,1H3
• InChIKey: PYVJEFAZDGLLLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7575843
• LogD (pH = 7.4): 3.7716649
• Log P: 3.7718475
• 摩尔折射率: 98.095 cm^3
• 极化性: 37.489105 Å^3
• 极化表面积: 42.43 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: 2.91
• LOG S: -2.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3