N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylpiperidine-4-carbonyl)piperidin-3-amine

• ChemBase编号: 731039
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(C1(C)CCNCC1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H29N3O3/c1-20(6-8-21-9-7-20)19(24)23-10-2-3-16(14-23)22-15-4-5-17-18(13-15)26-12-11-25-17/h4-5,13,16,21-22H,2-3,6-12,14H2,1H3
• InChIKey: QHUMYBYWRPSCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylpiperidine-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylpiperidine-4-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methyl-4-piperidinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0386484
• LogD (pH = 7.4): -1.2926044
• Log P: 1.3298521
• 摩尔折射率: 101.6433 cm^3
• 极化性: 39.156452 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.12
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3