N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide

• ChemBase编号: 846263
• 分子式: C22H34N2O3S2
• 平均质量: 438.64696
• 单一同位素质量: 438.20108496
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C22H34N2O3S2/c1-26-20-7-6-18(21(12-20)27-2)13-23-22(25)8-5-17-4-3-9-24(14-17)19-15-28-10-11-29-16-19/h6-7,12,17,19H,3-5,8-11,13-16H2,1-2H3,(H,23,25)
• InChIKey: CPMWHNNVTGRCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.394897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5990331
• LogD (pH = 7.4): 0.771716
• Log P: 2.7538776
• 摩尔折射率: 124.0864 cm^3
• 极化性: 48.54353 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6