2-(pyrrolidin-1-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 604242
• 分子式: C20H33N3S
• 平均质量: 347.56112
• 单一同位素质量: 347.23951907
• SMILES: N1(Cc2sc(cc2)CN2CCCC2)C(CN2CCCC2)CCCC1
• Canonical SMILES: C1CCN(C1)CC1CCCCN1Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C20H33N3S/c1-2-14-23(18(7-1)15-21-10-3-4-11-21)17-20-9-8-19(24-20)16-22-12-5-6-13-22/h8-9,18H,1-7,10-17H2
• InChIKey: FDPQLIZBNXCXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 2-(pyrrolidin-1-ylmethyl)-1-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1625924
• LogD (pH = 7.4): -0.1370772
• Log P: 3.6417327
• 摩尔折射率: 104.7307 cm^3
• 极化性: 40.849262 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.2
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6