3-({4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 572236
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O3/c1-16-20(27-12-11-26-16)21(25)24-10-6-19(15-24)18-4-8-23(9-5-18)14-17-3-2-7-22-13-17/h2-3,7,13,18-19H,4-6,8-12,14-15H2,1H3
• InChIKey: BVDBYWROCIVXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(4-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5193152
• LogD (pH = 7.4): -0.7902847
• Log P: 0.44301832
• 摩尔折射率: 106.3474 cm^3
• 极化性: 40.5858 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4