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

• ChemBase编号: 710178
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(CC(C(=O)NCC2CC2)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCC1CC1
• InChI: InChI=1S/C24H35N3O/c28-24(25-16-18-7-8-18)21-6-3-11-27(17-21)22-9-12-26(13-10-22)23-14-19-4-1-2-5-20(19)15-23/h1-2,4-5,18,21-23H,3,6-17H2,(H,25,28)
• InChIKey: QBAOFJWMNSSMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.892123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8597872
• LogD (pH = 7.4): -0.4195925
• Log P: 2.7560942
• 摩尔折射率: 114.6754 cm^3
• 极化性: 44.682514 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: 2.64
• LOG S: -3.8
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5