3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 817717
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H29N5OS/c1-27(14-11-20-6-2-3-12-24-20)23(29)10-8-18-5-4-13-28(16-18)17-19-7-9-21-22(15-19)26-30-25-21/h2-3,6-7,9,12,15,18H,4-5,8,10-11,13-14,16-17H2,1H3
• InChIKey: JDCDWEDQQHQOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73318607
• LogD (pH = 7.4): 2.5467443
• Log P: 3.308201
• 摩尔折射率: 120.8126 cm^3
• 极化性: 47.59094 Å^3
• 极化表面积: 62.22 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: 2.63
• LOG S: -3.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8