[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 727697
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H31N5O/c25-13-15-2-1-9-24(12-15)16-5-10-23(11-6-16)19-17-3-7-20-8-4-18(17)21-14-22-19/h14-16,20,25H,1-13H2
• InChIKey: IOBMDXSCGNWKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: [1'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0388374
• LogD (pH = 7.4): -3.6294527
• Log P: 0.51598203
• 摩尔折射率: 102.0938 cm^3
• 极化性: 38.626938 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -0.69
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3