N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 772571
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: C(=O)(N(Cc1sccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1cccs1
• InChI: InChI=1S/C24H27N3O2S/c1-26(18-23-6-4-16-30-23)24(28)19-7-9-21(10-8-19)29-22-11-14-27(15-12-22)17-20-5-2-3-13-25-20/h2-10,13,16,22H,11-12,14-15,17-18H2,1H3
• InChIKey: HMXSEQVVMYUTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-2-ylmethyl)benzamide
• 别名: N-methyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7043211
• LogD (pH = 7.4): 3.1690428
• Log P: 3.3660002
• 摩尔折射率: 120.2801 cm^3
• 极化性: 46.30054 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7