(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 560721
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)ccc1)c1cnccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccn1c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C23H29N5O/c1-26(14-9-19-6-2-3-12-25-19)22-10-15-27(18-23(22)29)17-21-8-5-13-28(21)20-7-4-11-24-16-20/h2-8,11-13,16,22-23,29H,9-10,14-15,17-18H2,1H3/t22-,23-/m1/s1
• InChIKey: KNRFGZWZSNESDI-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.51302
• LogD (pH = 7.4): -0.118623555
• Log P: 1.7402867
• 摩尔折射率: 125.2548 cm^3
• 极化性: 45.572765 Å^3
• 极化表面积: 57.42 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.69
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7