N-{1-[2-(dimethylamino)-2,3-dihydro-1H-indene-2-carbonyl]piperidin-4-yl}acetamide

• ChemBase编号: 605201
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)N2CCC(NC(=O)C)CC2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(23)20-17-8-10-22(11-9-17)18(24)19(21(2)3)12-15-6-4-5-7-16(15)13-19/h4-7,17H,8-13H2,1-3H3,(H,20,23)
• InChIKey: KMAMEIJYUQGDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethylamino)-2,3-dihydro-1H-indene-2-carbonyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[2-(dimethylamino)-1,3-dihydroindene-2-carbonyl]piperidin-4-yl}acetamide
• 别名: N-(1-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]carbonyl}-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.793734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.609148
• LogD (pH = 7.4): 0.12435604
• Log P: 0.67952377
• 摩尔折射率: 94.9011 cm^3
• 极化性: 36.74971 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.03
• LOG S: -2.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3