3-(1-methylpiperidin-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 403284
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CCN(C(=O)CCC3CN(CCC3)C)CCC2)ncccn1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H29N5O/c1-21-10-2-5-16(15-21)6-7-17(24)22-11-4-12-23(14-13-22)18-19-8-3-9-20-18/h3,8-9,16H,2,4-7,10-15H2,1H3
• InChIKey: BVHDBFXTFVDSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0775752
• LogD (pH = 7.4): -0.5263556
• Log P: 1.1682887
• 摩尔折射率: 97.109 cm^3
• 极化性: 36.738346 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4