1-(furan-2-ylmethyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidin-4-amine

• ChemBase编号: 582340
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N(C1CN(CCc2ccccc2)CCC1)(C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C24H35N3O/c1-25(22-12-16-27(17-13-22)20-24-10-6-18-28-24)23-9-5-14-26(19-23)15-11-21-7-3-2-4-8-21/h2-4,6-8,10,18,22-23H,5,9,11-17,19-20H2,1H3
• InChIKey: MBCZAJPMVGTDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidin-4-amine
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidin-4-amine
• 别名: N-[1-(2-furylmethyl)-4-piperidinyl]-N-methyl-1-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3051324
• LogD (pH = 7.4): 0.2264807
• Log P: 3.4990387
• 摩尔折射率: 117.0406 cm^3
• 极化性: 45.650654 Å^3
• 极化表面积: 22.86 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -1.85
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 7