1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 377937
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: C1CN(Cc2ccc3c(c2)OCCO3)CC(C1)N1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-2-9-20(8-1)16-4-3-7-19(14-16)13-15-5-6-17-18(12-15)22-11-10-21-17/h5-6,12,16H,1-4,7-11,13-14H2
• InChIKey: ZFTPVXVCFPLJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2979797
• LogD (pH = 7.4): -0.24009715
• Log P: 2.3177817
• 摩尔折射率: 88.3294 cm^3
• 极化性: 34.645996 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.19
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3