N-(1-methylpiperidin-4-yl)-4-phenoxy-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 850495
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)CCCOc1ccccc1)(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCCOc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-24-15-11-20(12-16-24)25(18-19-9-13-23-14-10-19)22(26)8-5-17-27-21-6-3-2-4-7-21/h2-4,6-7,9-10,13-14,20H,5,8,11-12,15-18H2,1H3
• InChIKey: QGTOCGPCLXTJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-4-phenoxy-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-4-phenoxy-N-(pyridin-4-ylmethyl)butanamide
• 别名: N-(1-methyl-4-piperidinyl)-4-phenoxy-N-(4-pyridinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9532175
• LogD (pH = 7.4): 0.9059097
• Log P: 1.9932481
• 摩尔折射率: 107.5826 cm^3
• 极化性: 41.966747 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8