[(1-cyclopentylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 485667
• 分子式: C23H33N3S
• 平均质量: 383.59322
• 单一同位素质量: 383.23951907
• SMILES: N1(CCC(CN(Cc2sc(cc2)C)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3S/c1-19-8-9-23(27-19)18-25(17-21-5-4-12-24-15-21)16-20-10-13-26(14-11-20)22-6-2-3-7-22/h4-5,8-9,12,15,20,22H,2-3,6-7,10-11,13-14,16-18H2,1H3
• InChIKey: FRENYHDWKSZDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-methyl-2-thienyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6885618
• LogD (pH = 7.4): 0.7396129
• Log P: 4.822294
• 摩尔折射率: 115.6849 cm^3
• 极化性: 44.988174 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: 4.28
• LOG S: -3.97
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7