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

• ChemBase编号: 408943
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: C(=O)(N(C(c1sccc1)C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C(c1cccs1)C
• InChI: InChI=1S/C25H29N3O2S/c1-19(24-7-5-17-31-24)27(2)25(29)20-8-10-22(11-9-20)30-23-12-15-28(16-13-23)18-21-6-3-4-14-26-21/h3-11,14,17,19,23H,12-13,15-16,18H2,1-2H3
• InChIKey: VMDXMXPXFNCVCP-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-[1-(thiophen-2-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(thiophen-2-yl)ethyl]benzamide
• 别名: N-methyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-[1-(2-thienyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.120994
• LogD (pH = 7.4): 3.5856547
• Log P: 3.7825751
• 摩尔折射率: 124.6989 cm^3
• 极化性: 48.142307 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: 3.32
• LOG S: -4.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7