2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine

• ChemBase编号: 630038
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(C(C2CCN(Cc3cc(ccc3)CCN)CC2)C)CCCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C20H33N3/c1-17(23-11-2-3-12-23)20-8-13-22(14-9-20)16-19-6-4-5-18(15-19)7-10-21/h4-6,15,17,20H,2-3,7-14,16,21H2,1H3
• InChIKey: DWTZBMCMKKCDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]ethanamine
• 别名: 2-[3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)phenyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.9309564
• LogD (pH = 7.4): -4.168454
• Log P: 2.6388516
• 摩尔折射率: 100.058 cm^3
• 极化性: 39.22023 Å^3
• 极化表面积: 32.5 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.76
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6