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

• ChemBase编号: 605570
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H34N4O3/c1-27(2)22-8-6-21(7-9-22)26(31)30-11-3-4-23(18-30)29-14-12-28(13-15-29)17-20-5-10-24-25(16-20)33-19-32-24/h5-10,16,23H,3-4,11-15,17-19H2,1-2H3
• InChIKey: LAMNTPFGXHSPQM-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}-N,N-dimethylaniline
• IUPAC传统名: 4-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• 别名: 4-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.68885195
• LogD (pH = 7.4): 2.4416242
• Log P: 3.0583174
• 摩尔折射率: 131.0183 cm^3
• 极化性: 50.046875 Å^3
• 极化表面积: 48.49 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -2.39
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4