[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 626997
• 分子式: C22H31N3S
• 平均质量: 369.56664
• 单一同位素质量: 369.22386901
• SMILES: N1(CCC(CN(Cc2sccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccs1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N3S/c1-2-7-21(6-1)25-12-9-19(10-13-25)16-24(18-22-8-4-14-26-22)17-20-5-3-11-23-15-20/h3-5,8,11,14-15,19,21H,1-2,6-7,9-10,12-13,16-18H2
• InChIKey: MTNAOIFLJZNSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)(thiophen-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2209687
• LogD (pH = 7.4): 0.252271
• Log P: 4.1764336
• 摩尔折射率: 110.6286 cm^3
• 极化性: 43.225353 Å^3
• 极化表面积: 19.37 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: 3.95
• LOG S: -2.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7