2,4-dimethyl-6-[3-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 402654
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-15-13-19(22-16(2)21-15)20(24)23-12-6-9-18(14-23)11-10-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3
• InChIKey: VGKADEDMPYFMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[3-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2,4-dimethyl-6-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5651445
• LogD (pH = 7.4): 3.5652478
• Log P: 3.5652492
• 摩尔折射率: 96.3486 cm^3
• 极化性: 36.58925 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.6
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4