N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 573354
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)Oc2c(OC1)cccc2
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H29ClN2O3/c1-26(24(28)23-17-29-21-4-2-3-5-22(21)30-23)16-19-11-14-27(15-12-19)13-10-18-6-8-20(25)9-7-18/h2-9,19,23H,10-17H2,1H3
• InChIKey: HLOOBDJNBFCEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.713323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7034202
• LogD (pH = 7.4): 2.2803717
• Log P: 3.9213133
• 摩尔折射率: 118.9024 cm^3
• 极化性: 46.43545 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.6
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6