1-[3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 464271
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H28N2O2/c1-16(24)23-12-4-6-18(15-23)20(25)22-13-10-21(11-14-22)9-8-17-5-2-3-7-19(17)21/h2-3,5,7,18H,4,6,8-15H2,1H3
• InChIKey: AWBYQXGEEKTBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]ethanone
• 别名: 1'-[(1-acetyl-3-piperidinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9074225
• LogD (pH = 7.4): 1.9074233
• Log P: 1.9074233
• 摩尔折射率: 98.6025 cm^3
• 极化性: 38.1015 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1