1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperidine-4-carbonitrile

• ChemBase编号: 430880
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: C1(C(=O)N2CCC(C#N)CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCC(CC1)C#N)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-27(14-11-20-7-3-2-4-8-20)25(17-22-9-5-6-10-23(22)18-25)24(29)28-15-12-21(19-26)13-16-28/h2-10,21H,11-18H2,1H3
• InChIKey: FWBNHRIZYJOUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carbonyl}piperidine-4-carbonitrile
• 别名: 1-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95875204
• LogD (pH = 7.4): 2.717524
• Log P: 3.793693
• 摩尔折射率: 116.8043 cm^3
• 极化性: 44.92275 Å^3
• 极化表面积: 47.34 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: 0
• Log P: 3.76
• LOG S: -5.5
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5