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

• ChemBase编号: 465766
• 分子式: C22H27N3S
• 平均质量: 365.53488
• 单一同位素质量: 365.19256888
• SMILES: c1(cc(sc1)CN1CCC(C#N)(CC1)c1ccccc1)CN1CCCC1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1scc(c1)CN1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3S/c23-18-22(20-6-2-1-3-7-20)8-12-25(13-9-22)16-21-14-19(17-26-21)15-24-10-4-5-11-24/h1-3,6-7,14,17H,4-5,8-13,15-16H2
• InChIKey: YXJUWJZTHYWIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine-4-carbonitrile
• 别名: 4-phenyl-1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3067459
• LogD (pH = 7.4): 2.0554304
• Log P: 3.995596
• 摩尔折射率: 109.5315 cm^3
• 极化性: 42.115715 Å^3
• 极化表面积: 30.27 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: 2.58
• LOG S: -3.33
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5