{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 747567
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: s1c(ccc1C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C21H31N3OS/c1-18-3-4-21(26-18)17-24(15-19-5-9-22-10-6-19)16-20-7-11-23(12-8-20)13-14-25-2/h3-6,9-10,20H,7-8,11-17H2,1-2H3
• InChIKey: GSNWDPBKLRIMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(5-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): -2.8441167
• LogD (pH = 7.4): 0.23261172
• Log P: 3.4206169
• 摩尔折射率: 110.3152 cm^3
• 极化性: 42.70834 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: 3.11
• LOG S: -1.49
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8