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

• ChemBase编号: 473735
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C1(C(=O)N2CCC(C(=O)OC)CC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H30N2O3/c1-26(18-19-8-4-3-5-9-19)25(16-21-10-6-7-11-22(21)17-25)24(29)27-14-12-20(13-15-27)23(28)30-2/h3-11,20H,12-18H2,1-2H3
• InChIKey: XRNVOMHFBMNMHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9391098
• LogD (pH = 7.4): 2.713151
• Log P: 3.592977
• 摩尔折射率: 117.8391 cm^3
• 极化性: 45.90257 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5