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

• ChemBase编号: 390954
• 分子式: C23H33N3S
• 平均质量: 383.59322
• 单一同位素质量: 383.23951907
• SMILES: c1(c(ccs1)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccsc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3S/c1-19-10-14-27-23(19)18-25(17-21-5-4-11-24-15-21)16-20-8-12-26(13-9-20)22-6-2-3-7-22/h4-5,10-11,14-15,20,22H,2-3,6-9,12-13,16-18H2,1H3
• InChIKey: WQOJFDSINWSVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(3-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): -1.8795589
• LogD (pH = 7.4): 0.51483715
• Log P: 4.6898546
• 摩尔折射率: 115.6698 cm^3
• 极化性: 44.98456 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: 4.23
• LOG S: -3.21
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7