1'-[1-(pyridin-2-yl)piperidine-3-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 739904
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C24H27N3O/c28-23(20-7-5-15-27(18-20)22-9-3-4-14-25-22)26-16-12-24(13-17-26)11-10-19-6-1-2-8-21(19)24/h1-4,6,8-11,14,20H,5,7,12-13,15-18H2
• InChIKey: AXMSMMIYQMVFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(pyridin-2-yl)piperidine-3-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[1-(pyridin-2-yl)piperidine-3-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7894912
• LogD (pH = 7.4): 3.625529
• Log P: 3.6692126
• 摩尔折射率: 114.103 cm^3
• 极化性: 42.969604 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2