1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 386289
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2csc(c2)C(=O)C)C)ccc1OC
• InChI: InChI=1S/C23H30N2O4S/c1-16(26)22-13-18(15-30-22)23(27)25-10-5-6-19(14-25)24(2)11-9-17-7-8-20(28-3)21(12-17)29-4/h7-8,12-13,15,19H,5-6,9-11,14H2,1-4H3
• InChIKey: ULVXRMJLXKLAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.763511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2851308
• LogD (pH = 7.4): 2.0592656
• Log P: 2.923768
• 摩尔折射率: 119.7468 cm^3
• 极化性: 45.675438 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6