4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 503935
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H31N5O3/c1-17-12-21(26-18(2)25-17)24(30)29-7-3-4-20(15-29)28-10-8-27(9-11-28)14-19-5-6-22-23(13-19)32-16-31-22/h5-6,12-13,20H,3-4,7-11,14-16H2,1-2H3
• InChIKey: QJSYJYZILRBQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.16460383
• LogD (pH = 7.4): 1.5599921
• Log P: 2.068343
• 摩尔折射率: 122.0979 cm^3
• 极化性: 46.983196 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.25
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4