3-[(4-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 331984
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: s1c(ccc1C)CN1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3S/c1-17-4-5-21(25-17)16-24-12-8-20(15-24)19-6-10-23(11-7-19)14-18-3-2-9-22-13-18/h2-5,9,13,19-20H,6-8,10-12,14-16H2,1H3
• InChIKey: BMFJLWLZETZESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[(4-{1-[(5-methyl-2-thienyl)methyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.483171
• LogD (pH = 7.4): 0.15968466
• Log P: 3.7256472
• 摩尔折射率: 106.6897 cm^3
• 极化性: 41.29822 Å^3
• 极化表面积: 19.37 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: 3.62
• LOG S: -3.19
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5