N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 561495
• 分子式: C27H29N5OS
• 平均质量: 471.61706
• 单一同位素质量: 471.20928157
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C27H29N5OS/c1-31(27(33)24-9-5-6-14-28-24)26(18-20-7-3-2-4-8-20)22-12-15-32(16-13-22)19-21-10-11-23-25(17-21)30-34-29-23/h2-11,14,17,22,26H,12-13,15-16,18-19H2,1H3
• InChIKey: MJGLUBKKZZUPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4736724
• LogD (pH = 7.4): 4.227747
• Log P: 4.8678265
• 摩尔折射率: 136.8028 cm^3
• 极化性: 53.30036 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.35
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7