N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 783974
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H29N3O2S/c1-24(14-11-19-7-2-3-12-23-19)21(26)10-9-18-6-4-13-25(17-18)22(27)16-20-8-5-15-28-20/h2-3,5,7-8,12,15,18H,4,6,9-11,13-14,16-17H2,1H3
• InChIKey: XBBFSYDTNKAILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(2-thienylacetyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3702407
• LogD (pH = 7.4): 2.41363
• Log P: 2.4142144
• 摩尔折射率: 111.6006 cm^3
• 极化性: 43.304104 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8