1-{[2-(cyclopentyloxy)phenyl]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 399925
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1OC1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C25H35N3O/c1-27(18-15-22-10-6-7-16-26-22)23-11-8-17-28(20-23)19-21-9-2-5-14-25(21)29-24-12-3-4-13-24/h2,5-7,9-10,14,16,23-24H,3-4,8,11-13,15,17-20H2,1H3
• InChIKey: OWGAANPHGWSLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[2-(cyclopentyloxy)benzyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.970694
• LogD (pH = 7.4): 2.565219
• Log P: 4.4211674
• 摩尔折射率: 119.3403 cm^3
• 极化性: 47.040035 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8