1-[4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 634355
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)cc(sc1)C(=O)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C21H26N2O2S/c1-15(24)20-12-18(14-26-20)21(25)23-11-5-4-6-19(23)17-9-7-16(8-10-17)13-22(2)3/h7-10,12,14,19H,4-6,11,13H2,1-3H3
• InChIKey: RZCLDVRGMZHGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.763205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16082376
• LogD (pH = 7.4): 1.7910818
• Log P: 3.3177702
• 摩尔折射率: 107.19 cm^3
• 极化性: 40.690228 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 40.62 Å^2