1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 622952
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCN2CCN(CC2)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H33N3O3/c1-22(15-18-4-5-19-20(14-18)28-17-27-19)7-3-8-25(16-22)21(26)6-9-24-12-10-23(2)11-13-24/h4-5,14H,3,6-13,15-17H2,1-2H3
• InChIKey: CPADKOAMVBUDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7574657
• LogD (pH = 7.4): 0.97827244
• Log P: 2.1876404
• 摩尔折射率: 109.9124 cm^3
• 极化性: 43.21724 Å^3
• 极化表面积: 45.25 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: 2.59
• LOG S: -4.42
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5