N,1-dimethyl-N-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine

• ChemBase编号: 316029
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: N1(C(=O)c2nsnc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1nsnc1)C
• InChI: InChI=1S/C23H33N5O2S/c1-26-11-8-20(9-12-26)27(2)15-18-5-3-7-21(13-18)30-17-19-6-4-10-28(16-19)23(29)22-14-24-31-25-22/h3,5,7,13-14,19-20H,4,6,8-12,15-17H2,1-2H3
• InChIKey: MSCRXJKRAPGTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• 别名: N,1-dimethyl-N-(3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8422482
• LogD (pH = 7.4): -0.3436361
• Log P: 2.1621118
• 摩尔折射率: 126.0312 cm^3
• 极化性: 47.770264 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.93
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7