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

• ChemBase编号: 642457
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC1CCC1
• InChI: InChI=1S/C24H35N3O/c28-24(25-21-8-3-9-21)20-7-4-12-27(17-20)22-10-13-26(14-11-22)23-15-18-5-1-2-6-19(18)16-23/h1-2,5-6,20-23H,3-4,7-17H2,(H,25,28)
• InChIKey: RTECLDABVRXVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.781595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7021148
• LogD (pH = 7.4): -0.23006934
• Log P: 2.8856502
• 摩尔折射率: 114.5456 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4