(2R)-2-amino-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 396905
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N(C(=O)[C@H](N)C)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: C[C@H](C(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C)N
• InChI: InChI=1S/C21H35N5O/c1-17(22)21(27)26(15-18-3-9-23-10-4-18)16-19-5-13-25(14-6-19)20-7-11-24(2)12-8-20/h3-4,9-10,17,19-20H,5-8,11-16,22H2,1-2H3/t17-/m1/s1
• InChIKey: BIPRPUBPCTUALH-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: (2R)-2-amino-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• 别名: N~1~-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N~1~-(pyridin-4-ylmethyl)-D-alaninamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.7615805
• LogD (pH = 7.4): -3.6974769
• Log P: 0.0827119
• 摩尔折射率: 110.2888 cm^3
• 极化性: 43.227997 Å^3
• 极化表面积: 65.7 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.17
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 6