N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 549630
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(Nc1c(OC2CCN(CC2)C)cccc1)c1c(C2CNCC2)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C23H29N3O2/c1-26-14-11-18(12-15-26)28-22-9-5-4-8-21(22)25-23(27)20-7-3-2-6-19(20)17-10-13-24-16-17/h2-9,17-18,24H,10-16H2,1H3,(H,25,27)
• InChIKey: ABTBKZXAYNDXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-{2-[(1-methyl-4-piperidinyl)oxy]phenyl}-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.87218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4573257
• LogD (pH = 7.4): -1.3384281
• Log P: 2.6727154
• 摩尔折射率: 114.2488 cm^3
• 极化性: 43.55623 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5