N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(thiophen-3-yl)propanamide

• ChemBase编号: 667656
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N(C(=O)CCc1cscc1)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCc1cscc1)Cc1ccncc1
• InChI: InChI=1S/C19H25N3OS/c1-21-11-6-18(7-12-21)22(14-16-4-9-20-10-5-16)19(23)3-2-17-8-13-24-15-17/h4-5,8-10,13,15,18H,2-3,6-7,11-12,14H2,1H3
• InChIKey: CMQRNCFJROYVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(thiophen-3-yl)propanamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9364445
• LogD (pH = 7.4): 0.92268264
• Log P: 2.010021
• 摩尔折射率: 98.5948 cm^3
• 极化性: 38.088383 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6