N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)pyridine-2-carboxamide

• ChemBase编号: 413563
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N(C(=O)c1ncccc1)(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1ccccn1)C1CC1
• InChI: InChI=1S/C23H29N3O2/c1-25-13-5-7-19(15-25)17-28-21-8-4-6-18(14-21)16-26(20-10-11-20)23(27)22-9-2-3-12-24-22/h2-4,6,8-9,12,14,19-20H,5,7,10-11,13,15-17H2,1H3
• InChIKey: XBUMRHOZSPXNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1937368
• LogD (pH = 7.4): 1.4055915
• Log P: 3.0007463
• 摩尔折射率: 110.8582 cm^3
• 极化性: 42.863388 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: 2.66
• LOG S: -3.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7