1-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 475211
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CCC(N3CCCCC3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C18H29N5O/c24-16-7-13-23(14-16)17-4-8-19-18(20-17)22-11-5-15(6-12-22)21-9-2-1-3-10-21/h4,8,15-16,24H,1-3,5-7,9-14H2
• InChIKey: VDMQXCPJNBBHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(piperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-[2-(1,4'-bipiperidin-1'-yl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7285466
• LogD (pH = 7.4): -0.5033998
• Log P: 1.6743388
• 摩尔折射率: 98.291 cm^3
• 极化性: 36.556465 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.18
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3