1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 440338
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: C1CN(Cc2ccc3c(c2)CCO3)CC(C1)N1CCCC1
• InChI: InChI=1S/C18H26N2O/c1-2-10-20(9-1)17-4-3-8-19(14-17)13-15-5-6-18-16(12-15)7-11-21-18/h5-6,12,17H,1-4,7-11,13-14H2
• InChIKey: HIKKLNMOSFPLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0720243
• LogD (pH = 7.4): 0.07256255
• Log P: 2.6868663
• 摩尔折射率: 87.1448 cm^3
• 极化性: 33.907047 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.53
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3