[(5-cyclopentylthiophen-2-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 705475
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: s1c(ccc1CN(C(c1ncccc1)COC)C)C1CCCC1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1ccc(s1)C1CCCC1)C
• InChI: InChI=1S/C19H26N2OS/c1-21(18(14-22-2)17-9-5-6-12-20-17)13-16-10-11-19(23-16)15-7-3-4-8-15/h5-6,9-12,15,18H,3-4,7-8,13-14H2,1-2H3
• InChIKey: KPIJEXJABVOBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentylthiophen-2-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: [(5-cyclopentylthiophen-2-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-[(5-cyclopentyl-2-thienyl)methyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.790202
• LogD (pH = 7.4): 4.211239
• Log P: 4.3836374
• 摩尔折射率: 95.6646 cm^3
• 极化性: 37.49611 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7