2-(2,3-dihydro-1H-inden-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 666240
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)CC1c2c(CC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1CCc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O/c1-25-14-10-21(11-15-25)26(17-18-8-12-24-13-9-18)23(27)16-20-7-6-19-4-2-3-5-22(19)20/h2-5,8-9,12-13,20-21H,6-7,10-11,14-17H2,1H3
• InChIKey: MBQMSWWDRKSIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38017228
• LogD (pH = 7.4): 1.4789553
• Log P: 2.5662937
• 摩尔折射率: 109.2766 cm^3
• 极化性: 42.336555 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5