N-methyl-N-(2-phenyl-1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide

• ChemBase编号: 452869
• 分子式: C30H32N4OS
• 平均质量: 496.66628
• 单一同位素质量: 496.22968266
• SMILES: n1c(csc1CN1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)Cc1scc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H32N4OS/c1-33(30(35)26-14-8-9-17-31-26)28(20-23-10-4-2-5-11-23)25-15-18-34(19-16-25)21-29-32-27(22-36-29)24-12-6-3-7-13-24/h2-14,17,22,25,28H,15-16,18-21H2,1H3
• InChIKey: XRZPFDGHXDTXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenyl-1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenyl-1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}ethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.309073
• LogD (pH = 7.4): 5.0140653
• Log P: 5.4892325
• 摩尔折射率: 145.62 cm^3
• 极化性: 57.58944 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8