{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 842913
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: c1(c(ccs1)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1sccc1C)Cc1ccncc1
• InChI: InChI=1S/C21H31N3OS/c1-18-7-14-26-21(18)17-24(15-19-3-8-22-9-4-19)16-20-5-10-23(11-6-20)12-13-25-2/h3-4,7-9,14,20H,5-6,10-13,15-17H2,1-2H3
• InChIKey: IRTXBTYSEJVTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(3-methyl-2-thienyl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2991757
• LogD (pH = 7.4): -0.36645544
• Log P: 3.2881775
• 摩尔折射率: 110.3001 cm^3
• 极化性: 42.704765 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8