4-(4-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}butyl)morpholine

• ChemBase编号: 638370
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C(CN(Cc2cc(OCCCCN3CCOCC3)ccc2)CC1)(C)C)C
• Canonical SMILES: CN1CCN(CC1(C)C)Cc1cccc(c1)OCCCCN1CCOCC1
• InChI: InChI=1S/C22H37N3O2/c1-22(2)19-25(11-10-23(22)3)18-20-7-6-8-21(17-20)27-14-5-4-9-24-12-15-26-16-13-24/h6-8,17H,4-5,9-16,18-19H2,1-3H3
• InChIKey: RNQPVMIHDQNRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}butyl)morpholine
• IUPAC传统名: 4-(4-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}butyl)morpholine
• 别名: 4-(4-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}butyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5008466
• LogD (pH = 7.4): 0.80986834
• Log P: 2.678709
• 摩尔折射率: 112.7746 cm^3
• 极化性: 44.296875 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.67
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8