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

• ChemBase编号: 839837
• 分子式: C22H30ClN3S
• 平均质量: 404.0117
• 单一同位素质量: 403.18489666
• SMILES: s1c(ccc1CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)Cl
• Canonical SMILES: Clc1ccc(s1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30ClN3S/c23-22-8-7-21(27-22)17-25(16-19-4-3-11-24-14-19)15-18-9-12-26(13-10-18)20-5-1-2-6-20/h3-4,7-8,11,14,18,20H,1-2,5-6,9-10,12-13,15-17H2
• InChIKey: UTEAJGDZWJORIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(5-chloro-2-thienyl)-N-[(1-cyclopentyl-4-piperidinyl)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): -1.0898763
• LogD (pH = 7.4): 1.4231782
• Log P: 4.946474
• 摩尔折射率: 114.5933 cm^3
• 极化性: 45.126003 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: 4.54
• LOG S: -3.78
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7