methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine

• ChemBase编号: 385379
• 分子式: C31H34N2O2S
• 平均质量: 498.67886
• 单一同位素质量: 498.23409934
• SMILES: c1(C(=O)N2CC(COc3ccc(CN(Cc4c5c(ccc4)cccc5)C)cc3)CCC2)sc(cc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C31H34N2O2S/c1-23-12-17-30(36-23)31(34)33-18-6-7-25(20-33)22-35-28-15-13-24(14-16-28)19-32(2)21-27-10-5-9-26-8-3-4-11-29(26)27/h3-5,8-17,25H,6-7,18-22H2,1-2H3
• InChIKey: ACUMFZPYHFQWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine
• IUPAC传统名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine
• 别名: N-methyl-1-[4-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4110134
• LogD (pH = 7.4): 4.97675
• Log P: 6.6396956
• 摩尔折射率: 149.1849 cm^3
• 极化性: 58.368942 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.81
• LOG S: -6.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8