1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 620305
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(CC(C(=O)NCC=C)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O/c1-2-11-24-23(27)20-8-5-12-26(17-20)21-9-13-25(14-10-21)22-15-18-6-3-4-7-19(18)16-22/h2-4,6-7,20-22H,1,5,8-17H2,(H,24,27)
• InChIKey: QSQSPOVIWSDMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.787801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9194274
• LogD (pH = 7.4): -0.4927992
• Log P: 2.7067668
• 摩尔折射率: 111.8961 cm^3
• 极化性: 43.335445 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.44
• LOG S: -3.37
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5