1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 381384
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H29N3O2/c23-15-18-10-17(12-21-8-1-2-9-21)13-22(14-18)19(24)6-5-16-4-3-7-20-11-16/h3-4,7,11,17-18,23H,1-2,5-6,8-10,12-15H2/t17-,18-/m1/s1
• InChIKey: JRZVBDGDOOQVQV-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: [(3R*,5R*)-1-[3-(3-pyridinyl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1054525
• LogD (pH = 7.4): -1.7663574
• Log P: 0.38291186
• 摩尔折射率: 95.4381 cm^3
• 极化性: 37.105827 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6