3-(1-methylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 487963
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N(C(=O)CCC1CCN(CC1)C)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N3OS/c1-17-3-5-20(26-17)16-24(15-19-7-11-22-12-8-19)21(25)6-4-18-9-13-23(2)14-10-18/h3,5,7-8,11-12,18H,4,6,9-10,13-16H2,1-2H3
• InChIKey: AGKNYINWWAVVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(1-methylpiperidin-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1525871
• LogD (pH = 7.4): 1.2840661
• Log P: 3.3268757
• 摩尔折射率: 108.1762 cm^3
• 极化性: 41.693073 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7