1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 428089
• 分子式: C21H32N2
• 平均质量: 312.49218
• 单一同位素质量: 312.25654903
• SMILES: N1(C(C2CCN(CC3Cc4c(C3)cccc4)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)CC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2/c1-17(23-10-4-5-11-23)19-8-12-22(13-9-19)16-18-14-20-6-2-3-7-21(20)15-18/h2-3,6-7,17-19H,4-5,8-16H2,1H3
• InChIKey: IRDDTSWSQWQKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.9999886
• LogD (pH = 7.4): -1.5738641
• Log P: 3.9277515
• 摩尔折射率: 99.2952 cm^3
• 极化性: 38.730423 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.82
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4