N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 455672
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(c2ccc(NC(=O)C3CCCC3)cc2)CCC(CC1)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1)CCC1CCCCO1
• InChI: InChI=1S/C25H39N3O2/c1-27(16-15-24-8-4-5-19-30-24)22-13-17-28(18-14-22)23-11-9-21(10-12-23)26-25(29)20-6-2-3-7-20/h9-12,20,22,24H,2-8,13-19H2,1H3,(H,26,29)
• InChIKey: QWDLRURSFXIIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• 别名: N-[4-(4-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46924618
• LogD (pH = 7.4): 1.3355156
• Log P: 3.9378572
• 摩尔折射率: 125.123 cm^3
• 极化性: 47.689987 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7