1-(carbamoylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 381182
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-25-17-10-15-4-2-3-14(15)9-16(17)11-21-19(24)13-5-7-22(8-6-13)12-18(20)23/h9-10,13H,2-8,11-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: DRIBFXQUWRYCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.407329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9103642
• LogD (pH = 7.4): 0.6540572
• Log P: 0.92554164
• 摩尔折射率: 96.9527 cm^3
• 极化性: 37.27839 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.43
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6