4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1-(propan-2-yl)piperidine

• ChemBase编号: 552393
• 分子式: C23H36N2O
• 平均质量: 356.54474
• 单一同位素质量: 356.28276378
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H36N2O/c1-18(2)24-15-12-22(13-16-24)23(26)25-14-6-8-20(17-25)10-11-21-9-5-4-7-19(21)3/h4-5,7,9,18,20,22H,6,8,10-17H2,1-3H3
• InChIKey: DPOBLGIRPXNCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}piperidine
• 别名: 1-[(1-isopropyl-4-piperidinyl)carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0934776
• LogD (pH = 7.4): 2.5023897
• Log P: 4.4287744
• 摩尔折射率: 110.1048 cm^3
• 极化性: 42.788853 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4