2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 615717
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN2CC(CCC2)C)CCC(CC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N1CCC(CC1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H36N2O4/c1-20-9-12-30(13-10-20)28(31)18-32-25-7-5-22(23-6-8-26-27(15-23)34-19-33-26)14-24(25)17-29-11-3-4-21(2)16-29/h5-8,14-15,20-21H,3-4,9-13,16-19H2,1-2H3
• InChIKey: LJRWWHHTGBCPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-1-piperidinyl)-2-oxoethoxy]benzyl}-3-methylpiperidine

理论计算性质

JChem

• Acid pKa: 16.58602
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.323474
• LogD (pH = 7.4): 2.9394658
• Log P: 4.498547
• 摩尔折射率: 132.9714 cm^3
• 极化性: 53.315067 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.69
• LOG S: -4.28
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6