1-methyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 852330
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(=O)N(CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H33N5O2/c1-24-12-13-27(17-21(24)28)22(29)19-5-3-9-26(16-19)20-6-10-25(11-7-20)15-18-4-2-8-23-14-18/h2,4,8,14,19-20H,3,5-7,9-13,15-17H2,1H3
• InChIKey: PBPVCOWEWLUXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-2-one
• 别名: 1-methyl-4-{[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.497793
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.063304
• LogD (pH = 7.4): -3.1599624
• Log P: -0.4599282
• 摩尔折射率: 113.4696 cm^3
• 极化性: 44.0188 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -1.99
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4