N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 407169
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(CC1)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O4/c1-34-26-9-2-21(3-10-26)12-15-30-24-13-16-32(17-14-24)25-7-5-23(6-8-25)29(33)31-19-22-4-11-27-28(18-22)36-20-35-27/h2-11,18,24,30H,12-17,19-20H2,1H3,(H,31,33)
• InChIKey: FVRYQLCINCKDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(4-methoxyphenyl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(4-methoxyphenyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.680734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77659965
• LogD (pH = 7.4): 1.3708987
• Log P: 4.002534
• 摩尔折射率: 140.8284 cm^3
• 极化性: 53.916664 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.92
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8