[1-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)cyclopentyl]methanol

• ChemBase编号: 788891
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(Cc2ncccc2)CCC(NCC2(CO)CCCC2)CC1
• Canonical SMILES: OCC1(CCCC1)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H29N3O/c22-15-18(8-2-3-9-18)14-20-16-6-11-21(12-7-16)13-17-5-1-4-10-19-17/h1,4-5,10,16,20,22H,2-3,6-9,11-15H2
• InChIKey: ZLSCDEPVLXJNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)cyclopentyl]methanol
• IUPAC传统名: [1-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)cyclopentyl]methanol
• 别名: [1-({[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino}methyl)cyclopentyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.684956
• LogD (pH = 7.4): -1.6615247
• Log P: 1.1891445
• 摩尔折射率: 89.3948 cm^3
• 极化性: 35.592854 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 1.21
• LOG S: -0.14
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6