3-(1H-imidazol-1-ylmethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 675313
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(cc(sc1)CN1CC(Cn2cncc2)CCC1)CN1CCCC1
• Canonical SMILES: C1CN(CC(C1)Cn1cncc1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H28N4S/c1-2-7-21(6-1)13-18-10-19(24-15-18)14-22-8-3-4-17(11-22)12-23-9-5-20-16-23/h5,9-10,15-17H,1-4,6-8,11-14H2
• InChIKey: LXCINOWOSVEDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 3-(1H-imidazol-1-ylmethyl)-1-{[4-(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): -3.745584
• LogD (pH = 7.4): -0.22661066
• Log P: 2.5919642
• 摩尔折射率: 101.666 cm^3
• 极化性: 38.996956 Å^3
• 极化表面积: 24.3 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: 1.7
• LOG S: -2.16
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6