4-(1-methylpiperidin-4-yl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 826401
• 分子式: C21H35N3S
• 平均质量: 361.5877
• 单一同位素质量: 361.25516914
• SMILES: c1(cc(sc1)CN1CCC(C2CCN(CC2)C)CC1)CN1CCCC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H35N3S/c1-22-10-4-19(5-11-22)20-6-12-24(13-7-20)16-21-14-18(17-25-21)15-23-8-2-3-9-23/h14,17,19-20H,2-13,15-16H2,1H3
• InChIKey: UPUYYEZANFWOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidin-4-yl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-(1-methylpiperidin-4-yl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 1-methyl-1'-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.9922137
• LogD (pH = 7.4): -1.2436398
• Log P: 3.286795
• 摩尔折射率: 109.9394 cm^3
• 极化性: 42.69143 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 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: -3.31
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5