N-methyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 367558
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: C(=O)(N(Cc1cscc1)C)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)Cc1cscc1
• InChI: InChI=1S/C24H27N3O2S/c1-26(16-20-9-14-30-18-20)24(28)21-3-2-4-23(15-21)29-22-7-12-27(13-8-22)17-19-5-10-25-11-6-19/h2-6,9-11,14-15,18,22H,7-8,12-13,16-17H2,1H3
• InChIKey: KALWOMFFTZWSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-methyl-3-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.695836
• LogD (pH = 7.4): 2.4600327
• Log P: 3.1520889
• 摩尔折射率: 121.0182 cm^3
• 极化性: 46.29737 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: -4.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7