2-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 465751
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC(Oc2cc(CN(Cc3nccnc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N4O4/c1-30(18-22-16-28-9-10-29-22)17-21-3-2-4-24(13-21)35-23-7-11-31(12-8-23)27(32)15-20-5-6-25-26(14-20)34-19-33-25/h2-6,9-10,13-14,16,23H,7-8,11-12,15,17-19H2,1H3
• InChIKey: DNSKHNOUUVXZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: (3-{[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]oxy}benzyl)methyl(2-pyrazinylmethyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7630148
• LogD (pH = 7.4): 1.7827836
• Log P: 1.8388453
• 摩尔折射率: 131.0516 cm^3
• 极化性: 51.279465 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.46
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8