methyl[(4-{2-[1-(pyridine-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 737964
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: N1(C(=O)c2ncccc2)C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccccn1
• InChI: InChI=1S/C26H31N3O2S/c1-28(20-24-8-6-18-32-24)19-21-10-12-23(13-11-21)31-17-14-22-7-3-5-16-29(22)26(30)25-9-2-4-15-27-25/h2,4,6,8-13,15,18,22H,3,5,7,14,16-17,19-20H2,1H3
• InChIKey: BJIFLUZFMYLTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[1-(pyridine-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[1-(pyridine-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(4-{2-[1-(2-pyridinylcarbonyl)-2-piperidinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7911994
• LogD (pH = 7.4): 3.5489511
• Log P: 4.63231
• 摩尔折射率: 129.6759 cm^3
• 极化性: 49.991997 Å^3
• 极化表面积: 45.67 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: 3.95
• LOG S: -4.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9