N,N-dimethyl-4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxamide

• ChemBase编号: 761112
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCC(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)21(27)25-13-8-18(9-14-25)20(26)24-15-11-22(12-16-24)10-7-17-5-3-4-6-19(17)22/h3-7,10,18H,8-9,11-16H2,1-2H3
• InChIKey: DUCTUMKBLUDSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5860999
• LogD (pH = 7.4): 1.5861007
• Log P: 1.5861007
• 摩尔折射率: 108.3432 cm^3
• 极化性: 40.98709 Å^3
• 极化表面积: 43.86 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: 3.12
• LOG S: -4.54
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1